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Commit bf6d95c2 authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
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Merge remote-tracking branch 'upstream/master'

parents 896413aa 227c86bf
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Showing with 1361 additions and 86 deletions
platforms/cuda/include/CudaContext.h
View file @ bf6d95c2
...@@ -30,12 +30,12 @@ ...@@ -30,12 +30,12 @@
#include <map> #include <map>
#include <queue> #include <queue>
#include <string> #include <string>
#include <pthread.h>
#define __CL_ENABLE_EXCEPTIONS #define __CL_ENABLE_EXCEPTIONS
#ifdef _MSC_VER #ifdef _MSC_VER
// Prevent Windows from defining macros that interfere with other code. // Prevent Windows from defining macros that interfere with other code.
#define NOMINMAX #define NOMINMAX
#endif #endif
#include <pthread.h>
#include <cuda.h> #include <cuda.h>
#include <builtin_types.h> #include <builtin_types.h>
#include <vector_functions.h> #include <vector_functions.h>
......
platforms/cuda/include/CudaFFT3D.h 0 → 100644
View file @ bf6d95c2
#ifndef __OPENMM_CUDAFFT3D_H__
#define __OPENMM_CUDAFFT3D_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) 2009-2015 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "CudaArray.h"
namespace OpenMM {
/**
* This class performs three dimensional Fast Fourier Transforms. It is based on the
* mixed radix algorithm described in
* <p>
* Takahashi, D. and Kanada, Y., "High-Performance Radix-2, 3 and 5 Parallel 1-D Complex
* FFT Algorithms for Distributed-Memory Parallel Computers." Journal of Supercomputing,
* 15, 207–228 (2000).
* <p>
* This class places certain restrictions on the allowed dimensions of the grid. First,
* the size of each dimension may have no prime factors other than 2, 3, 5, and 7. You
* can call findLegalDimension() to determine the smallest size that satisfies this
* requirement and is greater than or equal to a specified minimum size. Second, the size
* of each dimension must be small enough to compute each 1D transform entirely in local
* memory with one work unit per data point. This will vary between platforms, but is
* typically at least 512.
* <p>
* Note that this class performs an unnormalized transform. That means that if you perform
* a forward transform followed immediately by an inverse transform, the effect is to
* multiply every value of the original data set by the total number of data points.
*/
class OPENMM_EXPORT_CUDA CudaFFT3D {
public:
/**
* Create an CudaFFT3D object for performing transforms of a particular size.
*
* @param context the context in which to perform calculations
* @param xsize the first dimension of the data sets on which FFTs will be performed
* @param ysize the second dimension of the data sets on which FFTs will be performed
* @param zsize the third dimension of the data sets on which FFTs will be performed
* @param realToComplex if true, a real-to-complex transform will be done. Otherwise, it is complex-to-complex.
*/
CudaFFT3D(CudaContext& context, int xsize, int ysize, int zsize, bool realToComplex=false);
/**
* Perform a Fourier transform. The transform cannot be done in-place: the input and output
* arrays must be different. Also, the input array is used as workspace, so its contents
* are destroyed. This also means that both arrays must be large enough to hold complex values,
* even when performing a real-to-complex transform.
* <p>
* When performing a real-to-complex transform, the output data is of size xsize*ysize*(zsize/2+1)
* and contains only the non-redundant elements.
*
* @param in the data to transform, ordered such that in[x*ysize*zsize + y*zsize + z] contains element (x, y, z)
* @param out on exit, this contains the transformed data
* @param forward true to perform a forward transform, false to perform an inverse transform
*/
void execFFT(CudaArray& in, CudaArray& out, bool forward = true);
/**
* Get the smallest legal size for a dimension of the grid (that is, a size with no prime
* factors other than 2, 3, 5, and 7).
*
* @param minimum the minimum size the return value must be greater than or equal to
*/
static int findLegalDimension(int minimum);
private:
CUfunction createKernel(int xsize, int ysize, int zsize, int& threads, int axis, bool forward, bool inputIsReal);
int xsize, ysize, zsize;
int xthreads, ythreads, zthreads;
bool packRealAsComplex;
CudaContext& context;
CUfunction xkernel, ykernel, zkernel;
CUfunction invxkernel, invykernel, invzkernel;
CUfunction packForwardKernel, unpackForwardKernel, packBackwardKernel, unpackBackwardKernel;
};
} // namespace OpenMM
#endif // __OPENMM_CUDAFFT3D_H__
platforms/cuda/include/CudaKernels.h
View file @ bf6d95c2
...@@ -30,6 +30,7 @@ ...@@ -30,6 +30,7 @@
#include "CudaPlatform.h" #include "CudaPlatform.h"
#include "CudaArray.h" #include "CudaArray.h"
#include "CudaContext.h" #include "CudaContext.h"
#include "CudaFFT3D.h"
#include "CudaParameterSet.h" #include "CudaParameterSet.h"
#include "CudaSort.h" #include "CudaSort.h"
#include "openmm/kernels.h" #include "openmm/kernels.h"
...@@ -588,7 +589,7 @@ class CudaCalcNonbondedForceKernel : public CalcNonbondedForceKernel { ...@@ -588,7 +589,7 @@ class CudaCalcNonbondedForceKernel : public CalcNonbondedForceKernel {
public: public:
CudaCalcNonbondedForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcNonbondedForceKernel(name, platform), CudaCalcNonbondedForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcNonbondedForceKernel(name, platform),
cu(cu), hasInitializedFFT(false), sigmaEpsilon(NULL), exceptionParams(NULL), cosSinSums(NULL), directPmeGrid(NULL), reciprocalPmeGrid(NULL), cu(cu), hasInitializedFFT(false), sigmaEpsilon(NULL), exceptionParams(NULL), cosSinSums(NULL), directPmeGrid(NULL), reciprocalPmeGrid(NULL),
pmeBsplineModuliX(NULL), pmeBsplineModuliY(NULL), pmeBsplineModuliZ(NULL), pmeAtomRange(NULL), pmeAtomGridIndex(NULL), sort(NULL), pmeio(NULL) { pmeBsplineModuliX(NULL), pmeBsplineModuliY(NULL), pmeBsplineModuliZ(NULL), pmeAtomRange(NULL), pmeAtomGridIndex(NULL), sort(NULL), fft(NULL), pmeio(NULL) {
} }
~CudaCalcNonbondedForceKernel(); ~CudaCalcNonbondedForceKernel();
/** /**
...@@ -649,6 +650,7 @@ private: ...@@ -649,6 +650,7 @@ private:
PmeIO* pmeio; PmeIO* pmeio;
CUstream pmeStream; CUstream pmeStream;
CUevent pmeSyncEvent; CUevent pmeSyncEvent;
CudaFFT3D* fft;
cufftHandle fftForward; cufftHandle fftForward;
cufftHandle fftBackward; cufftHandle fftBackward;
CUfunction ewaldSumsKernel; CUfunction ewaldSumsKernel;
...@@ -663,7 +665,7 @@ private: ...@@ -663,7 +665,7 @@ private:
std::vector<std::pair<int, int> > exceptionAtoms; std::vector<std::pair<int, int> > exceptionAtoms;
double ewaldSelfEnergy, dispersionCoefficient, alpha; double ewaldSelfEnergy, dispersionCoefficient, alpha;
int interpolateForceThreads; int interpolateForceThreads;
bool hasCoulomb, hasLJ, usePmeStream; bool hasCoulomb, hasLJ, usePmeStream, useCudaFFT;
static const int PmeOrder = 5; static const int PmeOrder = 5;
}; };
......
platforms/cuda/src/CudaFFT3D.cpp 0 → 100644
View file @ bf6d95c2
/* -------------------------------------------------------------------------- *
* 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) 2009-2015 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */
#include "CudaFFT3D.h"
#include "CudaContext.h"
#include "CudaKernelSources.h"
#include "SimTKOpenMMRealType.h"
#include <map>
#include <sstream>
#include <string>
using namespace OpenMM;
using namespace std;
CudaFFT3D::CudaFFT3D(CudaContext& context, int xsize, int ysize, int zsize, bool realToComplex) :
context(context), xsize(xsize), ysize(ysize), zsize(zsize) {
packRealAsComplex = false;
int packedXSize = xsize;
int packedYSize = ysize;
int packedZSize = zsize;
if (realToComplex) {
// If any axis size is even, we can pack the real values into a complex grid that is only half as large.
// Look for an appropriate axis.
packRealAsComplex = true;
int packedAxis, bufferSize;
if (xsize%2 == 0) {
packedAxis = 0;
packedXSize /= 2;
bufferSize = packedXSize;
}
else if (ysize%2 == 0) {
packedAxis = 1;
packedYSize /= 2;
bufferSize = packedYSize;
}
else if (zsize%2 == 0) {
packedAxis = 2;
packedZSize /= 2;
bufferSize = packedZSize;
}
else
packRealAsComplex = false;
if (packRealAsComplex) {
// Build the kernels for packing and unpacking the data.
map<string, string> defines;
defines["XSIZE"] = context.intToString(xsize);
defines["YSIZE"] = context.intToString(ysize);
defines["ZSIZE"] = context.intToString(zsize);
defines["PACKED_AXIS"] = context.intToString(packedAxis);
defines["PACKED_XSIZE"] = context.intToString(packedXSize);
defines["PACKED_YSIZE"] = context.intToString(packedYSize);
defines["PACKED_ZSIZE"] = context.intToString(packedZSize);
CUmodule module = context.createModule(CudaKernelSources::vectorOps+CudaKernelSources::fftR2C, defines);
packForwardKernel = context.getKernel(module, "packForwardData");
unpackForwardKernel = context.getKernel(module, "unpackForwardData");
packBackwardKernel = context.getKernel(module, "packBackwardData");
unpackBackwardKernel = context.getKernel(module, "unpackBackwardData");
}
}
bool inputIsReal = (realToComplex && !packRealAsComplex);
zkernel = createKernel(packedXSize, packedYSize, packedZSize, zthreads, 0, true, inputIsReal);
xkernel = createKernel(packedYSize, packedZSize, packedXSize, xthreads, 1, true, inputIsReal);
ykernel = createKernel(packedZSize, packedXSize, packedYSize, ythreads, 2, true, inputIsReal);
invzkernel = createKernel(packedXSize, packedYSize, packedZSize, zthreads, 0, false, inputIsReal);
invxkernel = createKernel(packedYSize, packedZSize, packedXSize, xthreads, 1, false, inputIsReal);
invykernel = createKernel(packedZSize, packedXSize, packedYSize, ythreads, 2, false, inputIsReal);
}
void CudaFFT3D::execFFT(CudaArray& in, CudaArray& out, bool forward) {
CUfunction kernel1 = (forward ? zkernel : invzkernel);
CUfunction kernel2 = (forward ? xkernel : invxkernel);
CUfunction kernel3 = (forward ? ykernel : invykernel);
void* args1[] = {&in.getDevicePointer(), &out.getDevicePointer()};
void* args2[] = {&out.getDevicePointer(), &in.getDevicePointer()};
if (packRealAsComplex) {
CUfunction packKernel = (forward ? packForwardKernel : packBackwardKernel);
CUfunction unpackKernel = (forward ? unpackForwardKernel : unpackBackwardKernel);
int gridSize = xsize*ysize*zsize/2;
// Pack the data into a half sized grid.
context.executeKernel(packKernel, args1, gridSize, 128);
// Perform the FFT.
context.executeKernel(kernel1, args2, gridSize, zthreads);
context.executeKernel(kernel2, args1, gridSize, xthreads);
context.executeKernel(kernel3, args2, gridSize, ythreads);
// Unpack the data.
context.executeKernel(unpackKernel, args1, gridSize, 128);
}
else {
context.executeKernel(kernel1, args1, xsize*ysize*zsize, zthreads);
context.executeKernel(kernel2, args2, xsize*ysize*zsize, xthreads);
context.executeKernel(kernel3, args1, xsize*ysize*zsize, ythreads);
}
}
int CudaFFT3D::findLegalDimension(int minimum) {
if (minimum < 1)
return 1;
while (true) {
// Attempt to factor the current value.
int unfactored = minimum;
for (int factor = 2; factor < 8; factor++) {
while (unfactored > 1 && unfactored%factor == 0)
unfactored /= factor;
}
if (unfactored == 1)
return minimum;
minimum++;
}
}
static int getSmallestRadix(int size) {
int minRadix = 1;
int unfactored = size;
while (unfactored%7 == 0) {
minRadix = 7;
unfactored /= 7;
}
while (unfactored%5 == 0) {
minRadix = 5;
unfactored /= 5;
}
while (unfactored%4 == 0) {
minRadix = 4;
unfactored /= 4;
}
while (unfactored%3 == 0) {
minRadix = 3;
unfactored /= 3;
}
while (unfactored%2 == 0) {
minRadix = 2;
unfactored /= 2;
}
return minRadix;
}
CUfunction CudaFFT3D::createKernel(int xsize, int ysize, int zsize, int& threads, int axis, bool forward, bool inputIsReal) {
int maxThreads = 256;
// while (maxThreads > 128 && maxThreads-64 >= zsize)
// maxThreads -= 64;
int threadsPerBlock = zsize/getSmallestRadix(zsize);
stringstream source;
int blocksPerGroup = max(1, maxThreads/threadsPerBlock);
int stage = 0;
int L = zsize;
int m = 1;
// Factor zsize, generating an appropriate block of code for each factor.
while (L > 1) {
int input = stage%2;
int output = 1-input;
int radix;
if (L%7 == 0)
radix = 7;
else if (L%5 == 0)
radix = 5;
else if (L%4 == 0)
radix = 4;
else if (L%3 == 0)
radix = 3;
else if (L%2 == 0)
radix = 2;
else
throw OpenMMException("Illegal size for FFT: "+context.intToString(zsize));
source<<"{\n";
L = L/radix;
source<<"// Pass "<<(stage+1)<<" (radix "<<radix<<")\n";
if (L*m < threadsPerBlock)
source<<"if (threadIdx.x < "<<(blocksPerGroup*L*m)<<") {\n";
else
source<<"{\n";
source<<"int block = threadIdx.x/"<<(L*m)<<";\n";
source<<"int i = threadIdx.x-block*"<<(L*m)<<";\n";
source<<"int base = i+block*"<<zsize<<";\n";
source<<"int j = i/"<<m<<";\n";
if (radix == 7) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 c4 = data"<<input<<"[base+"<<(4*L*m)<<"];\n";
source<<"real2 c5 = data"<<input<<"[base+"<<(5*L*m)<<"];\n";
source<<"real2 c6 = data"<<input<<"[base+"<<(6*L*m)<<"];\n";
source<<"real2 d0 = c1+c6;\n";
source<<"real2 d1 = c1-c6;\n";
source<<"real2 d2 = c2+c5;\n";
source<<"real2 d3 = c2-c5;\n";
source<<"real2 d4 = c4+c3;\n";
source<<"real2 d5 = c4-c3;\n";
source<<"real2 d6 = d2+d0;\n";
source<<"real2 d7 = d5+d3;\n";
source<<"real2 b0 = c0+d6+d4;\n";
source<<"real2 b1 = "<<context.doubleToString((cos(2*M_PI/7)+cos(4*M_PI/7)+cos(6*M_PI/7))/3-1)<<"*(d6+d4);\n";
source<<"real2 b2 = "<<context.doubleToString((2*cos(2*M_PI/7)-cos(4*M_PI/7)-cos(6*M_PI/7))/3)<<"*(d0-d4);\n";
source<<"real2 b3 = "<<context.doubleToString((cos(2*M_PI/7)-2*cos(4*M_PI/7)+cos(6*M_PI/7))/3)<<"*(d4-d2);\n";
source<<"real2 b4 = "<<context.doubleToString((cos(2*M_PI/7)+cos(4*M_PI/7)-2*cos(6*M_PI/7))/3)<<"*(d2-d0);\n";
source<<"real2 b5 = -(SIGN)*"<<context.doubleToString((sin(2*M_PI/7)+sin(4*M_PI/7)-sin(6*M_PI/7))/3)<<"*(d7+d1);\n";
source<<"real2 b6 = -(SIGN)*"<<context.doubleToString((2*sin(2*M_PI/7)-sin(4*M_PI/7)+sin(6*M_PI/7))/3)<<"*(d1-d5);\n";
source<<"real2 b7 = -(SIGN)*"<<context.doubleToString((sin(2*M_PI/7)-2*sin(4*M_PI/7)-sin(6*M_PI/7))/3)<<"*(d5-d3);\n";
source<<"real2 b8 = -(SIGN)*"<<context.doubleToString((sin(2*M_PI/7)+sin(4*M_PI/7)+2*sin(6*M_PI/7))/3)<<"*(d3-d1);\n";
source<<"real2 t0 = b0+b1;\n";
source<<"real2 t1 = b2+b3;\n";
source<<"real2 t2 = b4-b3;\n";
source<<"real2 t3 = -b2-b4;\n";
source<<"real2 t4 = b6+b7;\n";
source<<"real2 t5 = b8-b7;\n";
source<<"real2 t6 = -b8-b6;\n";
source<<"real2 t7 = t0+t1;\n";
source<<"real2 t8 = t0+t2;\n";
source<<"real2 t9 = t0+t3;\n";
source<<"real2 t10 = make_real2(t4.y+b5.y, -(t4.x+b5.x));\n";
source<<"real2 t11 = make_real2(t5.y+b5.y, -(t5.x+b5.x));\n";
source<<"real2 t12 = make_real2(t6.y+b5.y, -(t6.x+b5.x));\n";
source<<"data"<<output<<"[base+6*j*"<<m<<"] = b0;\n";
source<<"data"<<output<<"[base+(6*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(7*L)<<"], t7-t10);\n";
source<<"data"<<output<<"[base+(6*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(7*L)<<"], t9-t12);\n";
source<<"data"<<output<<"[base+(6*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(7*L)<<"], t8+t11);\n";
source<<"data"<<output<<"[base+(6*j+4)*"<<m<<"] = multiplyComplex(w[j*"<<(4*zsize)<<"/"<<(7*L)<<"], t8-t11);\n";
source<<"data"<<output<<"[base+(6*j+5)*"<<m<<"] = multiplyComplex(w[j*"<<(5*zsize)<<"/"<<(7*L)<<"], t9+t12);\n";
source<<"data"<<output<<"[base+(6*j+6)*"<<m<<"] = multiplyComplex(w[j*"<<(6*zsize)<<"/"<<(7*L)<<"], t7+t10);\n";
}
else if (radix == 5) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 c4 = data"<<input<<"[base+"<<(4*L*m)<<"];\n";
source<<"real2 d0 = c1+c4;\n";
source<<"real2 d1 = c2+c3;\n";
source<<"real2 d2 = "<<context.doubleToString(sin(0.4*M_PI))<<"*(c1-c4);\n";
source<<"real2 d3 = "<<context.doubleToString(sin(0.4*M_PI))<<"*(c2-c3);\n";
source<<"real2 d4 = d0+d1;\n";
source<<"real2 d5 = "<<context.doubleToString(0.25*sqrt(5.0))<<"*(d0-d1);\n";
source<<"real2 d6 = c0-0.25f*d4;\n";
source<<"real2 d7 = d6+d5;\n";
source<<"real2 d8 = d6-d5;\n";
string coeff = context.doubleToString(sin(0.2*M_PI)/sin(0.4*M_PI));
source<<"real2 d9 = (SIGN)*make_real2(d2.y+"<<coeff<<"*d3.y, -d2.x-"<<coeff<<"*d3.x);\n";
source<<"real2 d10 = (SIGN)*make_real2("<<coeff<<"*d2.y-d3.y, d3.x-"<<coeff<<"*d2.x);\n";
source<<"data"<<output<<"[base+4*j*"<<m<<"] = c0+d4;\n";
source<<"data"<<output<<"[base+(4*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(5*L)<<"], d7+d9);\n";
source<<"data"<<output<<"[base+(4*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(5*L)<<"], d8+d10);\n";
source<<"data"<<output<<"[base+(4*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(5*L)<<"], d8-d10);\n";
source<<"data"<<output<<"[base+(4*j+4)*"<<m<<"] = multiplyComplex(w[j*"<<(4*zsize)<<"/"<<(5*L)<<"], d7-d9);\n";
}
else if (radix == 4) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 c3 = data"<<input<<"[base+"<<(3*L*m)<<"];\n";
source<<"real2 d0 = c0+c2;\n";
source<<"real2 d1 = c0-c2;\n";
source<<"real2 d2 = c1+c3;\n";
source<<"real2 d3 = (SIGN)*make_real2(c1.y-c3.y, c3.x-c1.x);\n";
source<<"data"<<output<<"[base+3*j*"<<m<<"] = d0+d2;\n";
source<<"data"<<output<<"[base+(3*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(4*L)<<"], d1+d3);\n";
source<<"data"<<output<<"[base+(3*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(4*L)<<"], d0-d2);\n";
source<<"data"<<output<<"[base+(3*j+3)*"<<m<<"] = multiplyComplex(w[j*"<<(3*zsize)<<"/"<<(4*L)<<"], d1-d3);\n";
}
else if (radix == 3) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"real2 c2 = data"<<input<<"[base+"<<(2*L*m)<<"];\n";
source<<"real2 d0 = c1+c2;\n";
source<<"real2 d1 = c0-0.5f*d0;\n";
source<<"real2 d2 = (SIGN)*"<<context.doubleToString(sin(M_PI/3.0))<<"*make_real2(c1.y-c2.y, c2.x-c1.x);\n";
source<<"data"<<output<<"[base+2*j*"<<m<<"] = c0+d0;\n";
source<<"data"<<output<<"[base+(2*j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(3*L)<<"], d1+d2);\n";
source<<"data"<<output<<"[base+(2*j+2)*"<<m<<"] = multiplyComplex(w[j*"<<(2*zsize)<<"/"<<(3*L)<<"], d1-d2);\n";
}
else if (radix == 2) {
source<<"real2 c0 = data"<<input<<"[base];\n";
source<<"real2 c1 = data"<<input<<"[base+"<<(L*m)<<"];\n";
source<<"data"<<output<<"[base+j*"<<m<<"] = c0+c1;\n";
source<<"data"<<output<<"[base+(j+1)*"<<m<<"] = multiplyComplex(w[j*"<<zsize<<"/"<<(2*L)<<"], c0-c1);\n";
}
source<<"}\n";
m = m*radix;
source<<"__syncthreads();\n";
source<<"}\n";
++stage;
}
// Create the kernel.
bool outputIsReal = (inputIsReal && axis == 2 && !forward);
bool outputIsPacked = (inputIsReal && axis == 2 && forward);
string outputSuffix = (outputIsReal ? ".x" : "");
if (outputIsPacked)
source<<"if (index < XSIZE*YSIZE && x < XSIZE/2+1)\n";
else
source<<"if (index < XSIZE*YSIZE)\n";
source<<"for (int i = threadIdx.x-block*THREADS_PER_BLOCK; i < ZSIZE; i += THREADS_PER_BLOCK)\n";
if (outputIsPacked)
source<<"out[y*(ZSIZE*(XSIZE/2+1))+i*(XSIZE/2+1)+x] = data"<<(stage%2)<<"[i+block*ZSIZE]"<<outputSuffix<<";\n";
else
source<<"out[y*(ZSIZE*XSIZE)+i*XSIZE+x] = data"<<(stage%2)<<"[i+block*ZSIZE]"<<outputSuffix<<";\n";
map<string, string> replacements;
replacements["XSIZE"] = context.intToString(xsize);
replacements["YSIZE"] = context.intToString(ysize);
replacements["ZSIZE"] = context.intToString(zsize);
replacements["BLOCKS_PER_GROUP"] = context.intToString(blocksPerGroup);
replacements["THREADS_PER_BLOCK"] = context.intToString(threadsPerBlock);
replacements["M_PI"] = context.doubleToString(M_PI);
replacements["COMPUTE_FFT"] = source.str();
replacements["SIGN"] = (forward ? "1" : "-1");
replacements["INPUT_TYPE"] = (inputIsReal && axis == 0 && forward ? "real" : "real2");
replacements["OUTPUT_TYPE"] = (outputIsReal ? "real" : "real2");
replacements["INPUT_IS_REAL"] = (inputIsReal && axis == 0 && forward ? "1" : "0");
replacements["INPUT_IS_PACKED"] = (inputIsReal && axis == 0 && !forward ? "1" : "0");
replacements["OUTPUT_IS_PACKED"] = (outputIsPacked ? "1" : "0");
CUmodule module = context.createModule(CudaKernelSources::vectorOps+context.replaceStrings(CudaKernelSources::fft, replacements));
CUfunction kernel = context.getKernel(module, "execFFT");
threads = blocksPerGroup*threadsPerBlock;
return kernel;
}
platforms/cuda/src/CudaKernels.cpp
View file @ bf6d95c2
...@@ -1497,11 +1497,15 @@ CudaCalcNonbondedForceKernel::~CudaCalcNonbondedForceKernel() { ...@@ -1497,11 +1497,15 @@ CudaCalcNonbondedForceKernel::~CudaCalcNonbondedForceKernel() {
delete pmeAtomGridIndex; delete pmeAtomGridIndex;
if (sort != NULL) if (sort != NULL)
delete sort; delete sort;
if (fft != NULL)
delete fft;
if (pmeio != NULL) if (pmeio != NULL)
delete pmeio; delete pmeio;
if (hasInitializedFFT) { if (hasInitializedFFT) {
if (useCudaFFT) {
cufftDestroy(fftForward); cufftDestroy(fftForward);
cufftDestroy(fftBackward); cufftDestroy(fftBackward);
}
if (usePmeStream) { if (usePmeStream) {
cuStreamDestroy(pmeStream); cuStreamDestroy(pmeStream);
cuEventDestroy(pmeSyncEvent); cuEventDestroy(pmeSyncEvent);
...@@ -1509,26 +1513,6 @@ CudaCalcNonbondedForceKernel::~CudaCalcNonbondedForceKernel() { ...@@ -1509,26 +1513,6 @@ CudaCalcNonbondedForceKernel::~CudaCalcNonbondedForceKernel() {
} }
} }
/**
* Select a size for an FFT that is a multiple of 2, 3, 5, and 7.
*/
static int findFFTDimension(int minimum) {
if (minimum < 1)
return 1;
while (true) {
// Attempt to factor the current value.
int unfactored = minimum;
for (int factor = 2; factor < 8; factor++) {
while (unfactored > 1 && unfactored%factor == 0)
unfactored /= factor;
}
if (unfactored == 1)
return minimum;
minimum++;
}
}
void CudaCalcNonbondedForceKernel::initialize(const System& system, const NonbondedForce& force) { void CudaCalcNonbondedForceKernel::initialize(const System& system, const NonbondedForce& force) {
cu.setAsCurrent(); cu.setAsCurrent();
...@@ -1643,9 +1627,9 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon ...@@ -1643,9 +1627,9 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
int gridSizeX, gridSizeY, gridSizeZ; int gridSizeX, gridSizeY, gridSizeZ;
NonbondedForceImpl::calcPMEParameters(system, force, alpha, gridSizeX, gridSizeY, gridSizeZ); NonbondedForceImpl::calcPMEParameters(system, force, alpha, gridSizeX, gridSizeY, gridSizeZ);
gridSizeX = findFFTDimension(gridSizeX); gridSizeX = CudaFFT3D::findLegalDimension(gridSizeX);
gridSizeY = findFFTDimension(gridSizeY); gridSizeY = CudaFFT3D::findLegalDimension(gridSizeY);
gridSizeZ = findFFTDimension(gridSizeZ); gridSizeZ = CudaFFT3D::findLegalDimension(gridSizeZ);
defines["EWALD_ALPHA"] = cu.doubleToString(alpha); defines["EWALD_ALPHA"] = cu.doubleToString(alpha);
defines["TWO_OVER_SQRT_PI"] = cu.doubleToString(2.0/sqrt(M_PI)); defines["TWO_OVER_SQRT_PI"] = cu.doubleToString(2.0/sqrt(M_PI));
...@@ -1692,38 +1676,40 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon ...@@ -1692,38 +1676,40 @@ void CudaCalcNonbondedForceKernel::initialize(const System& system, const Nonbon
// Create required data structures. // Create required data structures.
int elementSize = (cu.getUseDoublePrecision() ? sizeof(double) : sizeof(float)); int elementSize = (cu.getUseDoublePrecision() ? sizeof(double) : sizeof(float));
directPmeGrid = new CudaArray(cu, gridSizeX*gridSizeY*gridSizeZ, cu.getComputeCapability() >= 2.0 ? 2*elementSize : 2*sizeof(long long), "originalPmeGrid");
directPmeGrid = new CudaArray(cu, gridSizeX*gridSizeY*gridSizeZ, cu.getComputeCapability() >= 2.0 ? elementSize : sizeof(long long), "originalPmeGrid"); reciprocalPmeGrid = new CudaArray(cu, gridSizeX*gridSizeY*gridSizeZ, 2*elementSize, "reciprocalPmeGrid");
reciprocalPmeGrid = new CudaArray(cu, gridSizeX*gridSizeY*(gridSizeZ/2+1), 2*elementSize, "reciprocalPmeGrid");
cu.addAutoclearBuffer(*directPmeGrid); cu.addAutoclearBuffer(*directPmeGrid);
pmeBsplineModuliX = new CudaArray(cu, gridSizeX, elementSize, "pmeBsplineModuliX"); pmeBsplineModuliX = new CudaArray(cu, gridSizeX, elementSize, "pmeBsplineModuliX");
pmeBsplineModuliY = new CudaArray(cu, gridSizeY, elementSize, "pmeBsplineModuliY"); pmeBsplineModuliY = new CudaArray(cu, gridSizeY, elementSize, "pmeBsplineModuliY");
pmeBsplineModuliZ = new CudaArray(cu, gridSizeZ, elementSize, "pmeBsplineModuliZ"); pmeBsplineModuliZ = new CudaArray(cu, gridSizeZ, elementSize, "pmeBsplineModuliZ");
pmeAtomRange = CudaArray::create<int>(cu, gridSizeX*gridSizeY*gridSizeZ+1, "pmeAtomRange"); pmeAtomRange = CudaArray::create<int>(cu, gridSizeX*gridSizeY*gridSizeZ+1, "pmeAtomRange");
pmeAtomGridIndex = CudaArray::create<int2>(cu, numParticles, "pmeAtomGridIndex"); pmeAtomGridIndex = CudaArray::create<int2>(cu, numParticles, "pmeAtomGridIndex");
sort = new CudaSort(cu, new SortTrait(), cu.getNumAtoms()); sort = new CudaSort(cu, new SortTrait(), cu.getNumAtoms());
useCudaFFT = false; // We might switch back in the future, once Nvidia has all their bugs worked out
if (useCudaFFT) {
cufftResult result = cufftPlan3d(&fftForward, gridSizeX, gridSizeY, gridSizeZ, cu.getUseDoublePrecision() ? CUFFT_D2Z : CUFFT_R2C); cufftResult result = cufftPlan3d(&fftForward, gridSizeX, gridSizeY, gridSizeZ, cu.getUseDoublePrecision() ? CUFFT_D2Z : CUFFT_R2C);
if (result != CUFFT_SUCCESS) if (result != CUFFT_SUCCESS)
throw OpenMMException("Error initializing FFT: "+cu.intToString(result)); throw OpenMMException("Error initializing FFT: "+cu.intToString(result));
result = cufftPlan3d(&fftBackward, gridSizeX, gridSizeY, gridSizeZ, cu.getUseDoublePrecision() ? CUFFT_Z2D : CUFFT_C2R); result = cufftPlan3d(&fftBackward, gridSizeX, gridSizeY, gridSizeZ, cu.getUseDoublePrecision() ? CUFFT_Z2D : CUFFT_C2R);
if (result != CUFFT_SUCCESS) if (result != CUFFT_SUCCESS)
throw OpenMMException("Error initializing FFT: "+cu.intToString(result)); throw OpenMMException("Error initializing FFT: "+cu.intToString(result));
cufftSetCompatibilityMode(fftForward, CUFFT_COMPATIBILITY_NATIVE); cufftSetCompatibilityMode(fftForward, CUFFT_COMPATIBILITY_NATIVE);
cufftSetCompatibilityMode(fftBackward, CUFFT_COMPATIBILITY_NATIVE); cufftSetCompatibilityMode(fftBackward, CUFFT_COMPATIBILITY_NATIVE);
}
else
fft = new CudaFFT3D(cu, gridSizeX, gridSizeY, gridSizeZ, true);
// Prepare for doing PME on its own stream. // Prepare for doing PME on its own stream.
int cufftVersion; char deviceName[100];
cufftGetVersion(&cufftVersion); cuDeviceGetName(deviceName, 100, cu.getDevice());
usePmeStream = (cu.getComputeCapability() < 5.0 && numParticles < 130000 && cufftVersion >= 6000); // Workarounds for various CUDA bugs usePmeStream = (string(deviceName) != "GeForce GTX 980"); // Using a separate stream is slower on GTX 980
if (usePmeStream) { if (usePmeStream) {
cuStreamCreate(&pmeStream, CU_STREAM_NON_BLOCKING); cuStreamCreate(&pmeStream, CU_STREAM_NON_BLOCKING);
if (useCudaFFT) {
cufftSetStream(fftForward, pmeStream); cufftSetStream(fftForward, pmeStream);
cufftSetStream(fftBackward, pmeStream); cufftSetStream(fftBackward, pmeStream);
}
CHECK_RESULT(cuEventCreate(&pmeSyncEvent, CU_EVENT_DISABLE_TIMING), "Error creating event for NonbondedForce"); CHECK_RESULT(cuEventCreate(&pmeSyncEvent, CU_EVENT_DISABLE_TIMING), "Error creating event for NonbondedForce");
int recipForceGroup = force.getReciprocalSpaceForceGroup(); int recipForceGroup = force.getReciprocalSpaceForceGroup();
if (recipForceGroup < 0) if (recipForceGroup < 0)
...@@ -1893,10 +1879,15 @@ double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeF ...@@ -1893,10 +1879,15 @@ double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeF
cu.executeKernel(pmeFinishSpreadChargeKernel, finishSpreadArgs, directPmeGrid->getSize()); cu.executeKernel(pmeFinishSpreadChargeKernel, finishSpreadArgs, directPmeGrid->getSize());
} }
if (useCudaFFT) {
if (cu.getUseDoublePrecision()) if (cu.getUseDoublePrecision())
cufftExecD2Z(fftForward, (double*) directPmeGrid->getDevicePointer(), (double2*) reciprocalPmeGrid->getDevicePointer()); cufftExecD2Z(fftForward, (double*) directPmeGrid->getDevicePointer(), (double2*) reciprocalPmeGrid->getDevicePointer());
else else
cufftExecR2C(fftForward, (float*) directPmeGrid->getDevicePointer(), (float2*) reciprocalPmeGrid->getDevicePointer()); cufftExecR2C(fftForward, (float*) directPmeGrid->getDevicePointer(), (float2*) reciprocalPmeGrid->getDevicePointer());
}
else {
fft->execFFT(*directPmeGrid, *reciprocalPmeGrid, true);
}
if (includeEnergy) { if (includeEnergy) {
void* computeEnergyArgs[] = {&reciprocalPmeGrid->getDevicePointer(), &cu.getEnergyBuffer().getDevicePointer(), void* computeEnergyArgs[] = {&reciprocalPmeGrid->getDevicePointer(), &cu.getEnergyBuffer().getDevicePointer(),
...@@ -1910,11 +1901,15 @@ double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeF ...@@ -1910,11 +1901,15 @@ double CudaCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeF
cu.getPeriodicBoxSizePointer(), recipBoxVectorPointer[0], recipBoxVectorPointer[1], recipBoxVectorPointer[2]}; cu.getPeriodicBoxSizePointer(), recipBoxVectorPointer[0], recipBoxVectorPointer[1], recipBoxVectorPointer[2]};
cu.executeKernel(pmeConvolutionKernel, convolutionArgs, cu.getNumAtoms()); cu.executeKernel(pmeConvolutionKernel, convolutionArgs, cu.getNumAtoms());
if (useCudaFFT) {
if (cu.getUseDoublePrecision()) if (cu.getUseDoublePrecision())
cufftExecZ2D(fftBackward, (double2*) reciprocalPmeGrid->getDevicePointer(), (double*) directPmeGrid->getDevicePointer()); cufftExecZ2D(fftBackward, (double2*) reciprocalPmeGrid->getDevicePointer(), (double*) directPmeGrid->getDevicePointer());
else else
cufftExecC2R(fftBackward, (float2*) reciprocalPmeGrid->getDevicePointer(), (float*) directPmeGrid->getDevicePointer()); cufftExecC2R(fftBackward, (float2*) reciprocalPmeGrid->getDevicePointer(), (float*) directPmeGrid->getDevicePointer());
}
else {
fft->execFFT(*reciprocalPmeGrid, *directPmeGrid, false);
}
void* interpolateArgs[] = {&cu.getPosq().getDevicePointer(), &cu.getForce().getDevicePointer(), &directPmeGrid->getDevicePointer(), void* interpolateArgs[] = {&cu.getPosq().getDevicePointer(), &cu.getForce().getDevicePointer(), &directPmeGrid->getDevicePointer(),
cu.getPeriodicBoxSizePointer(), recipBoxVectorPointer[0], recipBoxVectorPointer[1], recipBoxVectorPointer[2], &pmeAtomGridIndex->getDevicePointer()}; cu.getPeriodicBoxSizePointer(), recipBoxVectorPointer[0], recipBoxVectorPointer[1], recipBoxVectorPointer[2], &pmeAtomGridIndex->getDevicePointer()};
......
platforms/cuda/src/kernels/fft.cu 0 → 100644
View file @ bf6d95c2
static __inline__ __device__ real2 multiplyComplex(real2 c1, real2 c2) {
return make_real2(c1.x*c2.x-c1.y*c2.y, c1.x*c2.y+c1.y*c2.x);
}
/**
* Load a value from the half-complex grid produces by a real-to-complex transform.
*/
static __inline__ __device__ real2 loadComplexValue(const real2* __restrict__ in, int x, int y, int z) {
const int inputZSize = ZSIZE/2+1;
if (z < inputZSize)
return in[x*YSIZE*inputZSize+y*inputZSize+z];
int xp = (x == 0 ? 0 : XSIZE-x);
int yp = (y == 0 ? 0 : YSIZE-y);
real2 value = in[xp*YSIZE*inputZSize+yp*inputZSize+(ZSIZE-z)];
return make_real2(value.x, -value.y);
}
/**
* Perform a 1D FFT on each row along one axis.
*/
extern "C" __global__ void execFFT(const INPUT_TYPE* __restrict__ in, OUTPUT_TYPE* __restrict__ out) {
__shared__ real2 w[ZSIZE];
__shared__ real2 data0[BLOCKS_PER_GROUP*ZSIZE];
__shared__ real2 data1[BLOCKS_PER_GROUP*ZSIZE];
for (int i = threadIdx.x; i < ZSIZE; i += blockDim.x)
w[i] = make_real2(cos(-(SIGN)*i*2*M_PI/ZSIZE), sin(-(SIGN)*i*2*M_PI/ZSIZE));
__syncthreads();
const int block = threadIdx.x/THREADS_PER_BLOCK;
for (int baseIndex = blockIdx.x*BLOCKS_PER_GROUP; baseIndex < XSIZE*YSIZE; baseIndex += gridDim.x*BLOCKS_PER_GROUP) {
int index = baseIndex+block;
int x = index/YSIZE;
int y = index-x*YSIZE;
#if OUTPUT_IS_PACKED
if (x < XSIZE/2+1) {
#endif
if (index < XSIZE*YSIZE)
for (int i = threadIdx.x-block*THREADS_PER_BLOCK; i < ZSIZE; i += THREADS_PER_BLOCK)
#if INPUT_IS_REAL
data0[i+block*ZSIZE] = make_real2(in[x*(YSIZE*ZSIZE)+y*ZSIZE+i], 0);
#elif INPUT_IS_PACKED
data0[i+block*ZSIZE] = loadComplexValue(in, x, y, i);
#else
data0[i+block*ZSIZE] = in[x*(YSIZE*ZSIZE)+y*ZSIZE+i];
#endif
#if OUTPUT_IS_PACKED
}
#endif
__syncthreads();
COMPUTE_FFT
}
}
platforms/cuda/src/kernels/fftR2C.cu 0 → 100644
View file @ bf6d95c2
/**
* Combine the two halves of a real grid into a complex grid that is half as large.
*/
extern "C" __global__ void packForwardData(const real* __restrict__ in, real2* __restrict__ out) {
const int gridSize = PACKED_XSIZE*PACKED_YSIZE*PACKED_ZSIZE;
for (int index = blockIdx.x*blockDim.x+threadIdx.x; index < gridSize; index += blockDim.x*gridDim.x) {
int x = index/(PACKED_YSIZE*PACKED_ZSIZE);
int remainder = index-x*(PACKED_YSIZE*PACKED_ZSIZE);
int y = remainder/PACKED_ZSIZE;
int z = remainder-y*PACKED_ZSIZE;
#if PACKED_AXIS == 0
real2 value = make_real2(in[2*x*YSIZE*ZSIZE+y*ZSIZE+z], in[(2*x+1)*YSIZE*ZSIZE+y*ZSIZE+z]);
#elif PACKED_AXIS == 1
real2 value = make_real2(in[x*YSIZE*ZSIZE+2*y*ZSIZE+z], in[x*YSIZE*ZSIZE+(2*y+1)*ZSIZE+z]);
#else
real2 value = make_real2(in[x*YSIZE*ZSIZE+y*ZSIZE+2*z], in[x*YSIZE*ZSIZE+y*ZSIZE+(2*z+1)]);
#endif
out[index] = value;
}
}
/**
* Split the transformed data back into a full sized, symmetric grid.
*/
extern "C" __global__ void unpackForwardData(const real2* __restrict__ in, real2* __restrict__ out) {
// Compute the phase factors.
#if PACKED_AXIS == 0
__shared__ real2 w[PACKED_XSIZE];
for (int i = threadIdx.x; i < PACKED_XSIZE; i += blockDim.x)
w[i] = make_real2(sin(i*2*M_PI/XSIZE), cos(i*2*M_PI/XSIZE));
#elif PACKED_AXIS == 1
__shared__ real2 w[PACKED_YSIZE];
for (int i = threadIdx.x; i < PACKED_YSIZE; i += blockDim.x)
w[i] = make_real2(sin(i*2*M_PI/YSIZE), cos(i*2*M_PI/YSIZE));
#else
__shared__ real2 w[PACKED_ZSIZE];
for (int i = threadIdx.x; i < PACKED_ZSIZE; i += blockDim.x)
w[i] = make_real2(sin(i*2*M_PI/ZSIZE), cos(i*2*M_PI/ZSIZE));
#endif
__syncthreads();
// Transform the data.
const int gridSize = PACKED_XSIZE*PACKED_YSIZE*PACKED_ZSIZE;
const int outputZSize = ZSIZE/2+1;
for (int index = blockIdx.x*blockDim.x+threadIdx.x; index < gridSize; index += blockDim.x*gridDim.x) {
int x = index/(PACKED_YSIZE*PACKED_ZSIZE);
int remainder = index-x*(PACKED_YSIZE*PACKED_ZSIZE);
int y = remainder/PACKED_ZSIZE;
int z = remainder-y*PACKED_ZSIZE;
int xp = (x == 0 ? 0 : PACKED_XSIZE-x);
int yp = (y == 0 ? 0 : PACKED_YSIZE-y);
int zp = (z == 0 ? 0 : PACKED_ZSIZE-z);
real2 z1 = in[x*PACKED_YSIZE*PACKED_ZSIZE+y*PACKED_ZSIZE+z];
real2 z2 = in[xp*PACKED_YSIZE*PACKED_ZSIZE+yp*PACKED_ZSIZE+zp];
#if PACKED_AXIS == 0
real2 wfac = w[x];
#elif PACKED_AXIS == 1
real2 wfac = w[y];
#else
real2 wfac = w[z];
#endif
real2 output = make_real2((z1.x+z2.x - wfac.x*(z1.x-z2.x) + wfac.y*(z1.y+z2.y))/2, (z1.y-z2.y - wfac.y*(z1.x-z2.x) - wfac.x*(z1.y+z2.y))/2);
if (z < outputZSize)
out[x*YSIZE*outputZSize+y*outputZSize+z] = output;
xp = (x == 0 ? 0 : XSIZE-x);
yp = (y == 0 ? 0 : YSIZE-y);
zp = (z == 0 ? 0 : ZSIZE-z);
if (zp < outputZSize) {
#if PACKED_AXIS == 0
if (x == 0)
out[PACKED_XSIZE*YSIZE*outputZSize+yp*outputZSize+zp] = make_real2((z1.x-z1.y+z2.x-z2.y)/2, (-z1.x-z1.y+z2.x+z2.y)/2);
#elif PACKED_AXIS == 1
if (y == 0)
out[xp*YSIZE*outputZSize+PACKED_YSIZE*outputZSize+zp] = make_real2((z1.x-z1.y+z2.x-z2.y)/2, (-z1.x-z1.y+z2.x+z2.y)/2);
#else
if (z == 0)
out[xp*YSIZE*outputZSize+yp*outputZSize+PACKED_ZSIZE] = make_real2((z1.x-z1.y+z2.x-z2.y)/2, (-z1.x-z1.y+z2.x+z2.y)/2);
#endif
else
out[xp*YSIZE*outputZSize+yp*outputZSize+zp] = make_real2(output.x, -output.y);
}
}
}
/**
* Load a value from the half-complex grid produced by a real-to-complex transform.
*/
static __inline__ __device__ real2 loadComplexValue(const real2* __restrict__ in, int x, int y, int z) {
const int inputZSize = ZSIZE/2+1;
if (z < inputZSize)
return in[x*YSIZE*inputZSize+y*inputZSize+z];
int xp = (x == 0 ? 0 : XSIZE-x);
int yp = (y == 0 ? 0 : YSIZE-y);
real2 value = in[xp*YSIZE*inputZSize+yp*inputZSize+(ZSIZE-z)];
return make_real2(value.x, -value.y);
}
/**
* Repack the symmetric complex grid into one half as large in preparation for doing an inverse complex-to-real transform.
*/
extern "C" __global__ void packBackwardData(const real2* __restrict__ in, real2* __restrict__ out) {
// Compute the phase factors.
#if PACKED_AXIS == 0
__shared__ real2 w[PACKED_XSIZE];
for (int i = threadIdx.x; i < PACKED_XSIZE; i += blockDim.x)
w[i] = make_real2(cos(i*2*M_PI/XSIZE), sin(i*2*M_PI/XSIZE));
#elif PACKED_AXIS == 1
__shared__ real2 w[PACKED_YSIZE];
for (int i = threadIdx.x; i < PACKED_YSIZE; i += blockDim.x)
w[i] = make_real2(cos(i*2*M_PI/YSIZE), sin(i*2*M_PI/YSIZE));
#else
__shared__ real2 w[PACKED_ZSIZE];
for (int i = threadIdx.x; i < PACKED_ZSIZE; i += blockDim.x)
w[i] = make_real2(cos(i*2*M_PI/ZSIZE), sin(i*2*M_PI/ZSIZE));
#endif
__syncthreads();
// Transform the data.
const int gridSize = PACKED_XSIZE*PACKED_YSIZE*PACKED_ZSIZE;
for (int index = blockIdx.x*blockDim.x+threadIdx.x; index < gridSize; index += blockDim.x*gridDim.x) {
int x = index/(PACKED_YSIZE*PACKED_ZSIZE);
int remainder = index-x*(PACKED_YSIZE*PACKED_ZSIZE);
int y = remainder/PACKED_ZSIZE;
int z = remainder-y*PACKED_ZSIZE;
int xp = (x == 0 ? 0 : PACKED_XSIZE-x);
int yp = (y == 0 ? 0 : PACKED_YSIZE-y);
int zp = (z == 0 ? 0 : PACKED_ZSIZE-z);
real2 z1 = loadComplexValue(in, x, y, z);
#if PACKED_AXIS == 0
real2 wfac = w[x];
real2 z2 = loadComplexValue(in, PACKED_XSIZE-x, yp, zp);
#elif PACKED_AXIS == 1
real2 wfac = w[y];
real2 z2 = loadComplexValue(in, xp, PACKED_YSIZE-y, zp);
#else
real2 wfac = w[z];
real2 z2 = loadComplexValue(in, xp, yp, PACKED_ZSIZE-z);
#endif
real2 even = make_real2((z1.x+z2.x)/2, (z1.y-z2.y)/2);
real2 odd = make_real2((z1.x-z2.x)/2, (z1.y+z2.y)/2);
odd = make_real2(odd.x*wfac.x-odd.y*wfac.y, odd.y*wfac.x+odd.x*wfac.y);
out[x*PACKED_YSIZE*PACKED_ZSIZE+y*PACKED_ZSIZE+z] = make_real2(even.x-odd.y, even.y+odd.x);
}
}
/**
* Split the data back into a full sized, real grid after an inverse transform.
*/
extern "C" __global__ void unpackBackwardData(const real2* __restrict__ in, real* __restrict__ out) {
const int gridSize = PACKED_XSIZE*PACKED_YSIZE*PACKED_ZSIZE;
for (int index = blockIdx.x*blockDim.x+threadIdx.x; index < gridSize; index += blockDim.x*gridDim.x) {
int x = index/(PACKED_YSIZE*PACKED_ZSIZE);
int remainder = index-x*(PACKED_YSIZE*PACKED_ZSIZE);
int y = remainder/PACKED_ZSIZE;
int z = remainder-y*PACKED_ZSIZE;
real2 value = 2*in[index];
#if PACKED_AXIS == 0
out[2*x*YSIZE*ZSIZE+y*ZSIZE+z] = value.x;
out[(2*x+1)*YSIZE*ZSIZE+y*ZSIZE+z] = value.y;
#elif PACKED_AXIS == 1
out[x*YSIZE*ZSIZE+2*y*ZSIZE+z] = value.x;
out[x*YSIZE*ZSIZE+(2*y+1)*ZSIZE+z] = value.y;
#else
out[x*YSIZE*ZSIZE+y*ZSIZE+2*z] = value.x;
out[x*YSIZE*ZSIZE+y*ZSIZE+(2*z+1)] = value.y;
#endif
}
}
platforms/cuda/src/kernels/pme.cu
View file @ bf6d95c2
...@@ -271,9 +271,9 @@ void gridInterpolateForce(const real4* __restrict__ posq, unsigned long long* __ ...@@ -271,9 +271,9 @@ void gridInterpolateForce(const real4* __restrict__ posq, unsigned long long* __
real forceX = -q*(force.x*GRID_SIZE_X*recipBoxVecX.x); real forceX = -q*(force.x*GRID_SIZE_X*recipBoxVecX.x);
real forceY = -q*(force.x*GRID_SIZE_X*recipBoxVecY.x+force.y*GRID_SIZE_Y*recipBoxVecY.y); real forceY = -q*(force.x*GRID_SIZE_X*recipBoxVecY.x+force.y*GRID_SIZE_Y*recipBoxVecY.y);
real forceZ = -q*(force.x*GRID_SIZE_X*recipBoxVecZ.x+force.y*GRID_SIZE_Y*recipBoxVecZ.y+force.z*GRID_SIZE_Z*recipBoxVecZ.z); real forceZ = -q*(force.x*GRID_SIZE_X*recipBoxVecZ.x+force.y*GRID_SIZE_Y*recipBoxVecZ.y+force.z*GRID_SIZE_Z*recipBoxVecZ.z);
forceBuffers[atom] += static_cast<unsigned long long>((long long) (forceX*0x100000000)); atomicAdd(&forceBuffers[atom], static_cast<unsigned long long>((long long) (forceX*0x100000000)));
forceBuffers[atom+PADDED_NUM_ATOMS] += static_cast<unsigned long long>((long long) (forceY*0x100000000)); atomicAdd(&forceBuffers[atom+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (forceY*0x100000000)));
forceBuffers[atom+2*PADDED_NUM_ATOMS] += static_cast<unsigned long long>((long long) (forceZ*0x100000000)); atomicAdd(&forceBuffers[atom+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (forceZ*0x100000000)));
} }
} }
......
platforms/cuda/tests/TestCudaFFT3D.cpp 0 → 100644
View file @ bf6d95c2
/* -------------------------------------------------------------------------- *
* 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) 2011-2015 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 CUDA implementation of sorting.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "CudaArray.h"
#include "CudaContext.h"
#include "CudaFFT3D.h"
#include "CudaSort.h"
#include "fftpack.h"
#include "sfmt/SFMT.h"
#include "openmm/System.h"
#include <iostream>
#include <cmath>
#include <set>
using namespace OpenMM;
using namespace std;
static CudaPlatform platform;
template <class Real2>
void testTransform(bool realToComplex, int xsize, int ysize, int zsize) {
System system;
system.addParticle(0.0);
CudaPlatform::PlatformData platformData(NULL, system, "", "true", platform.getPropertyDefaultValue("CudaPrecision"), "false",
platform.getPropertyDefaultValue(CudaPlatform::CudaCompiler()), platform.getPropertyDefaultValue(CudaPlatform::CudaTempDirectory()),
platform.getPropertyDefaultValue(CudaPlatform::CudaHostCompiler()));
CudaContext& context = *platformData.contexts[0];
context.initialize();
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Real2> original(xsize*ysize*zsize);
vector<t_complex> reference(original.size());
for (int i = 0; i < (int) original.size(); i++) {
Real2 value;
value.x = (float) genrand_real2(sfmt);
value.y = (float) genrand_real2(sfmt);
original[i] = value;
reference[i] = t_complex(value.x, value.y);
}
for (int i = 0; i < (int) reference.size(); i++) {
if (realToComplex)
reference[i] = t_complex(i%2 == 0 ? original[i/2].x : original[i/2].y, 0);
else
reference[i] = t_complex(original[i].x, original[i].y);
}
CudaArray grid1(context, original.size(), sizeof(Real2), "grid1");
CudaArray grid2(context, original.size(), sizeof(Real2), "grid2");
grid1.upload(original);
CudaFFT3D fft(context, xsize, ysize, zsize, realToComplex);
// Perform a forward FFT, then verify the result is correct.
fft.execFFT(grid1, grid2, true);
vector<Real2> result;
grid2.download(result);
fftpack_t plan;
fftpack_init_3d(&plan, xsize, ysize, zsize);
fftpack_exec_3d(plan, FFTPACK_FORWARD, &reference[0], &reference[0]);
int outputZSize = (realToComplex ? zsize/2+1 : zsize);
for (int x = 0; x < xsize; x++)
for (int y = 0; y < ysize; y++)
for (int z = 0; z < outputZSize; z++) {
int index1 = x*ysize*zsize + y*zsize + z;
int index2 = x*ysize*outputZSize + y*outputZSize + z;
ASSERT_EQUAL_TOL(reference[index1].re, result[index2].x, 1e-3);
ASSERT_EQUAL_TOL(reference[index1].im, result[index2].y, 1e-3);
}
fftpack_destroy(plan);
// Perform a backward transform and see if we get the original values.
fft.execFFT(grid2, grid1, false);
grid1.download(result);
double scale = 1.0/(xsize*ysize*zsize);
int valuesToCheck = (realToComplex ? original.size()/2 : original.size());
for (int i = 0; i < valuesToCheck; ++i) {
ASSERT_EQUAL_TOL(original[i].x, scale*result[i].x, 1e-4);
ASSERT_EQUAL_TOL(original[i].y, scale*result[i].y, 1e-4);
}
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
if (platform.getPropertyDefaultValue("CudaPrecision") == "double") {
testTransform<double2>(false, 28, 25, 30);
testTransform<double2>(true, 28, 25, 25);
testTransform<double2>(true, 25, 28, 25);
testTransform<double2>(true, 25, 25, 28);
testTransform<double2>(true, 21, 25, 27);
}
else {
testTransform<float2>(false, 28, 25, 30);
testTransform<float2>(true, 28, 25, 25);
testTransform<float2>(true, 25, 28, 25);
testTransform<float2>(true, 25, 25, 28);
testTransform<float2>(true, 21, 25, 27);
}
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
platforms/opencl/include/OpenCLContext.h
View file @ bf6d95c2
...@@ -30,13 +30,13 @@ ...@@ -30,13 +30,13 @@
#include <map> #include <map>
#include <queue> #include <queue>
#include <string> #include <string>
#include <pthread.h>
#define __CL_ENABLE_EXCEPTIONS #define __CL_ENABLE_EXCEPTIONS
#define CL_USE_DEPRECATED_OPENCL_1_1_APIS #define CL_USE_DEPRECATED_OPENCL_1_1_APIS
#ifdef _MSC_VER #ifdef _MSC_VER
// Prevent Windows from defining macros that interfere with other code. // Prevent Windows from defining macros that interfere with other code.
#define NOMINMAX #define NOMINMAX
#endif #endif
#include <pthread.h>
#include <cl.hpp> #include <cl.hpp>
#include "windowsExportOpenCL.h" #include "windowsExportOpenCL.h"
#include "OpenCLPlatform.h" #include "OpenCLPlatform.h"
......
plugins/cpupme/src/CpuPmeKernels.cpp
View file @ bf6d95c2
...@@ -177,12 +177,12 @@ static void computeReciprocalEterm(int start, int end, int gridx, int gridy, int ...@@ -177,12 +177,12 @@ static void computeReciprocalEterm(int start, int end, int gridx, int gridy, int
} }
} }
static float reciprocalEnergy(int start, int end, fftwf_complex* grid, int gridx, int gridy, int gridz, double alpha, vector<float>* bsplineModuli, Vec3* periodicBoxVectors, Vec3* recipBoxVectors) { static double reciprocalEnergy(int start, int end, fftwf_complex* grid, int gridx, int gridy, int gridz, double alpha, vector<float>* bsplineModuli, Vec3* periodicBoxVectors, Vec3* recipBoxVectors) {
const unsigned int zsizeHalf = gridz/2+1; const unsigned int zsizeHalf = gridz/2+1;
const unsigned int yzsizeHalf = gridy*zsizeHalf; const unsigned int yzsizeHalf = gridy*zsizeHalf;
const float scaleFactor = (float) (M_PI*periodicBoxVectors[0][0]*periodicBoxVectors[1][1]*periodicBoxVectors[2][2]); const float scaleFactor = (float) (M_PI*periodicBoxVectors[0][0]*periodicBoxVectors[1][1]*periodicBoxVectors[2][2]);
const float recipExpFactor = (float) (M_PI*M_PI/(alpha*alpha)); const float recipExpFactor = (float) (M_PI*M_PI/(alpha*alpha));
float energy = 0.0f; double energy = 0.0;
int firstz = (start == 0 ? 1 : 0); int firstz = (start == 0 ? 1 : 0);
for (int kx = start; kx < end; kx++) { for (int kx = start; kx < end; kx++) {
...@@ -220,7 +220,7 @@ static float reciprocalEnergy(int start, int end, fftwf_complex* grid, int gridx ...@@ -220,7 +220,7 @@ static float reciprocalEnergy(int start, int end, fftwf_complex* grid, int gridx
firstz = 0; firstz = 0;
} }
} }
return 0.5f*energy; return 0.5*energy;
} }
static void reciprocalConvolution(int start, int end, fftwf_complex* grid, int gridx, int gridy, int gridz, vector<float>& recipEterm) { static void reciprocalConvolution(int start, int end, fftwf_complex* grid, int gridx, int gridy, int gridz, vector<float>& recipEterm) {
......
plugins/cpupme/src/CpuPmeKernels.h
View file @ bf6d95c2
...@@ -32,6 +32,7 @@ ...@@ -32,6 +32,7 @@
* USE OR OTHER DEALINGS IN THE SOFTWARE. * * USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */ * -------------------------------------------------------------------------- */
#define NOMINMAX
#include "internal/windowsExportPme.h" #include "internal/windowsExportPme.h"
#include "openmm/kernels.h" #include "openmm/kernels.h"
#include "openmm/Vec3.h" #include "openmm/Vec3.h"
......
wrappers/python/simtk/openmm/__init__.py
View file @ bf6d95c2
...@@ -20,6 +20,8 @@ if sys.platform == 'win32': ...@@ -20,6 +20,8 @@ if sys.platform == 'win32':
from simtk.openmm.openmm import * from simtk.openmm.openmm import *
from simtk.openmm.vec3 import Vec3 from simtk.openmm.vec3 import Vec3
from simtk.openmm.mtsintegrator import MTSIntegrator
from simtk.openmm.amd import AMDIntegrator, AMDForceGroupIntegrator, DualAMDIntegrator
if os.getenv('OPENMM_PLUGIN_DIR') is None and os.path.isdir(version.openmm_library_path): if os.getenv('OPENMM_PLUGIN_DIR') is None and os.path.isdir(version.openmm_library_path):
pluginLoadedLibNames = Platform.loadPluginsFromDirectory(os.path.join(version.openmm_library_path, 'plugins')) pluginLoadedLibNames = Platform.loadPluginsFromDirectory(os.path.join(version.openmm_library_path, 'plugins'))
......
wrappers/python/simtk/openmm/amd.py 0 → 100644
View file @ bf6d95c2
"""
amd.py: Implements the aMD integration method.
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) 2012 Stanford University and the Authors.
Authors: Peter Eastman, Steffen Lindert
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.
"""
__author__ = "Peter Eastman"
__version__ = "1.0"
from simtk.openmm import CustomIntegrator
from simtk.unit import kilojoules_per_mole, is_quantity
class AMDIntegrator(CustomIntegrator):
"""AMDIntegrator implements the aMD integration algorithm.
The system is integrated based on a modified potential. Whenever the energy V(r) is less than a
cutoff value E, the following effective potential is used:
V*(r) = V(r) + (E-V(r))^2 / (alpha+E-V(r))
For details, see Hamelberg et al., J. Chem. Phys. 127, 155102 (2007).
"""
def __init__(self, dt, alpha, E):
"""Create an AMDIntegrator.
Parameters:
- dt (time) The integration time step to use
- alpha (energy) The alpha parameter to use
- E (energy) The energy cutoff to use
"""
CustomIntegrator.__init__(self, dt)
self.addGlobalVariable("alpha", alpha)
self.addGlobalVariable("E", E)
self.addPerDofVariable("oldx", 0)
self.addUpdateContextState();
self.addComputePerDof("v", "v+dt*fprime/m; fprime=f*((1-modify) + modify*(alpha/(alpha+E-energy))^2); modify=step(E-energy)")
self.addComputePerDof("oldx", "x")
self.addComputePerDof("x", "x+dt*v")
self.addConstrainPositions()
self.addComputePerDof("v", "(x-oldx)/dt")
def getAlpha(self):
"""Get the value of alpha for the integrator."""
return self.getGlobalVariable(0)*kilojoules_per_mole
def setAlpha(self, alpha):
"""Set the value of alpha for the integrator."""
self.setGlobalVariable(0, alpha)
def getE(self):
"""Get the energy threshold E for the integrator."""
return self.getGlobalVariable(1)*kilojoules_per_mole
def setE(self, E):
"""Set the energy threshold E for the integrator."""
self.setGlobalVariable(1, E)
def getEffectiveEnergy(self, energy):
"""Given the actual potential energy of the system, return the value of the effective potential."""
alpha = self.getAlpha()
E = self.getE()
if not is_quantity(energy):
energy = energy*kilojoules_per_mole # Assume kJ/mole
if (energy > E):
return energy
return energy+(E-energy)*(E-energy)/(alpha+E-energy)
class AMDForceGroupIntegrator(CustomIntegrator):
"""AMDForceGroupIntegrator implements a single boost aMD integration algorithm.
This is similar to AMDIntegrator, but is applied based on the energy of a single force group
(typically representing torsions).
For details, see Hamelberg et al., J. Chem. Phys. 127, 155102 (2007).
"""
def __init__(self, dt, group, alphaGroup, EGroup):
"""Create a AMDForceGroupIntegrator.
Parameters:
- dt (time) The integration time step to use
- group (int) The force group to apply the boost to
- alphaGroup (energy) The alpha parameter to use for the boosted force group
- EGroup (energy) The energy cutoff to use for the boosted force group
"""
CustomIntegrator.__init__(self, dt)
self.addGlobalVariable("alphaGroup", alphaGroup)
self.addGlobalVariable("EGroup", EGroup)
self.addGlobalVariable("groupEnergy", 0)
self.addPerDofVariable("oldx", 0)
self.addPerDofVariable("fg", 0)
self.addUpdateContextState();
self.addComputeGlobal("groupEnergy", "energy"+str(group))
self.addComputePerDof("fg", "f"+str(group))
self.addComputePerDof("v", "v+dt*fprime/m; fprime=fother + fg*((1-modify) + modify*(alphaGroup/(alphaGroup+EGroup-groupEnergy))^2); fother=f-fg; modify=step(EGroup-groupEnergy)")
self.addComputePerDof("oldx", "x")
self.addComputePerDof("x", "x+dt*v")
self.addConstrainPositions()
self.addComputePerDof("v", "(x-oldx)/dt")
def getAlphaGroup(self):
"""Get the value of alpha for the boosted force group."""
return self.getGlobalVariable(0)*kilojoules_per_mole
def setAlphaGroup(self, alpha):
"""Set the value of alpha for the boosted force group."""
self.setGlobalVariable(0, alpha)
def getEGroup(self):
"""Get the energy threshold E for the boosted force group."""
return self.getGlobalVariable(1)*kilojoules_per_mole
def setEGroup(self, E):
"""Set the energy threshold E for the boosted force group."""
self.setGlobalVariable(1, E)
def getEffectiveEnergy(self, groupEnergy):
"""Given the actual group energy of the system, return the value of the effective potential.
Parameters:
- groupEnergy (energy): the actual potential energy of the boosted force group
Returns: the value of the effective potential
"""
alphaGroup = self.getAlphaGroup()
EGroup = self.getEGroup()
if not is_quantity(groupEnergy):
groupEnergy = groupEnergy*kilojoules_per_mole # Assume kJ/mole
dE = 0.0*kilojoules_per_mole
if (groupEnergy < EGroup):
dE = dE + (EGroup-groupEnergy)*(EGroup-groupEnergy)/(alphaGroup+EGroup-groupEnergy)
return groupEnergy+dE
class DualAMDIntegrator(CustomIntegrator):
"""DualAMDIntegrator implements a dual boost aMD integration algorithm.
This is similar to AMDIntegrator, but two different boosts are applied to the potential:
one based on the total energy, and one based on the energy of a single force group
(typically representing torsions).
For details, see Hamelberg et al., J. Chem. Phys. 127, 155102 (2007).
"""
def __init__(self, dt, group, alphaTotal, ETotal, alphaGroup, EGroup):
"""Create a DualAMDIntegrator.
Parameters:
- dt (time) The integration time step to use
- group (int) The force group to apply the second boost to
- alphaTotal (energy) The alpha parameter to use for the total energy
- ETotal (energy) The energy cutoff to use for the total energy
- alphaGroup (energy) The alpha parameter to use for the boosted force group
- EGroup (energy) The energy cutoff to use for the boosted force group
"""
CustomIntegrator.__init__(self, dt)
self.addGlobalVariable("alphaTotal", alphaTotal)
self.addGlobalVariable("ETotal", ETotal)
self.addGlobalVariable("alphaGroup", alphaGroup)
self.addGlobalVariable("EGroup", EGroup)
self.addGlobalVariable("groupEnergy", 0)
self.addPerDofVariable("oldx", 0)
self.addPerDofVariable("fg", 0)
self.addUpdateContextState();
self.addComputeGlobal("groupEnergy", "energy"+str(group))
self.addComputePerDof("fg", "f"+str(group))
self.addComputePerDof("v", """v+dt*fprime/m;
fprime=fprime1 + fprime2;
fprime2=fg*((1-modifyGroup) + modifyGroup*(alphaGroup/(alphaGroup+EGroup-groupEnergy))^2);
fprime1=fother*((1-modifyTotal) + modifyTotal*(alphaTotal/(alphaTotal+ETotal-energy))^2);
fother=f-fg;
modifyTotal=step(ETotal-energy); modifyGroup=step(EGroup-groupEnergy)""")
self.addComputePerDof("oldx", "x")
self.addComputePerDof("x", "x+dt*v")
self.addConstrainPositions()
self.addComputePerDof("v", "(x-oldx)/dt")
def getAlphaTotal(self):
"""Get the value of alpha for the total energy."""
return self.getGlobalVariable(0)*kilojoules_per_mole
def setAlphaTotal(self, alpha):
"""Set the value of alpha for the total energy."""
self.setGlobalVariable(0, alpha)
def getETotal(self):
"""Get the energy threshold E for the total energy."""
return self.getGlobalVariable(1)*kilojoules_per_mole
def setETotal(self, E):
"""Set the energy threshold E for the total energy."""
self.setGlobalVariable(1, E)
def getAlphaGroup(self):
"""Get the value of alpha for the boosted force group."""
return self.getGlobalVariable(2)*kilojoules_per_mole
def setAlphaGroup(self, alpha):
"""Set the value of alpha for the boosted force group."""
self.setGlobalVariable(2, alpha)
def getEGroup(self):
"""Get the energy threshold E for the boosted force group."""
return self.getGlobalVariable(3)*kilojoules_per_mole
def setEGroup(self, E):
"""Set the energy threshold E for the boosted force group."""
self.setGlobalVariable(3, E)
def getEffectiveEnergy(self, totalEnergy, groupEnergy):
"""Given the actual potential energy of the system, return the value of the effective potential.
Parameters:
- totalEnergy (energy): the actual potential energy of the whole system
- groupEnergy (energy): the actual potential energy of the boosted force group
Returns: the value of the effective potential
"""
alphaTotal = self.getAlphaTotal()
ETotal = self.getETotal()
alphaGroup = self.getAlphaGroup()
EGroup = self.getEGroup()
if not is_quantity(totalEnergy):
totalEnergy = totalEnergy*kilojoules_per_mole # Assume kJ/mole
if not is_quantity(groupEnergy):
groupEnergy = groupEnergy*kilojoules_per_mole # Assume kJ/mole
dE = 0.0*kilojoules_per_mole
if (totalEnergy < ETotal):
dE = dE + (ETotal-totalEnergy)*(ETotal-totalEnergy)/(alphaTotal+ETotal-totalEnergy)
if (groupEnergy < EGroup):
dE = dE + (EGroup-groupEnergy)*(EGroup-groupEnergy)/(alphaGroup+EGroup-groupEnergy)
return totalEnergy+dE
wrappers/python/simtk/openmm/app/__init__.py
View file @ bf6d95c2
...@@ -4,7 +4,7 @@ OpenMM Application ...@@ -4,7 +4,7 @@ OpenMM Application
__docformat__ = "epytext en" __docformat__ = "epytext en"
__author__ = "Peter Eastman" __author__ = "Peter Eastman"
__copyright__ = "Copyright 2011, Stanford University and Peter Eastman" __copyright__ = "Copyright 2015, Stanford University and Peter Eastman"
__credits__ = [] __credits__ = []
__license__ = "MIT" __license__ = "MIT"
__maintainer__ = "Peter Eastman" __maintainer__ = "Peter Eastman"
......
wrappers/python/simtk/openmm/app/gromacstopfile.py
View file @ bf6d95c2
...@@ -8,7 +8,7 @@ Medical Research, grant U54 GM072970. See https://simtk.org. ...@@ -8,7 +8,7 @@ Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-2015 Stanford University and the Authors. Portions copyright (c) 2012-2015 Stanford University and the Authors.
Authors: Peter Eastman Authors: Peter Eastman
Contributors: Contributors: Jason Swails
Permission is hereby granted, free of charge, to any person obtaining a Permission is hereby granted, free of charge, to any person obtaining a
copy of this software and associated documentation files (the "Software"), copy of this software and associated documentation files (the "Software"),
...@@ -40,7 +40,9 @@ import simtk.unit as unit ...@@ -40,7 +40,9 @@ import simtk.unit as unit
import simtk.openmm as mm import simtk.openmm as mm
import math import math
import os import os
import re
import distutils.spawn import distutils.spawn
from collections import OrderedDict
HBonds = ff.HBonds HBonds = ff.HBonds
AllBonds = ff.AllBonds AllBonds = ff.AllBonds
...@@ -48,6 +50,57 @@ HAngles = ff.HAngles ...@@ -48,6 +50,57 @@ HAngles = ff.HAngles
OBC2 = prmtop.OBC2 OBC2 = prmtop.OBC2
novarcharre = re.compile(r'\W')
def _find_all_instances_in_string(string, substr):
""" Find indices of all instances of substr in string """
indices = []
idx = string.find(substr, 0)
while idx > -1:
indices.append(idx)
idx = string.find(substr, idx+1)
return indices
def _replace_defines(line, defines):
""" Replaces defined tokens in a given line """
if not defines: return line
for define in reversed(defines):
value = defines[define]
indices = _find_all_instances_in_string(line, define)
if not indices: continue
# Check to see if it's inside of quotes
inside = ''
idx = 0
n_to_skip = 0
new_line = []
for i, char in enumerate(line):
if n_to_skip:
n_to_skip -= 1
continue
if char in ('\'"'):
if not inside:
inside = char
else:
if inside == char:
inside = ''
if idx < len(indices) and i == indices[idx]:
if inside:
new_line.append(char)
idx += 1
continue
if i == 0 or novarcharre.match(line[i-1]):
endidx = indices[idx] + len(define)
if endidx >= len(line) or novarcharre.match(line[endidx]):
new_line.extend(list(value))
n_to_skip = len(define) - 1
idx += 1
continue
idx += 1
new_line.append(char)
line = ''.join(new_line)
return line
class GromacsTopFile(object): class GromacsTopFile(object):
"""GromacsTopFile parses a Gromacs top file and constructs a Topology and (optionally) an OpenMM System from it.""" """GromacsTopFile parses a Gromacs top file and constructs a Topology and (optionally) an OpenMM System from it."""
...@@ -61,6 +114,7 @@ class GromacsTopFile(object): ...@@ -61,6 +114,7 @@ class GromacsTopFile(object):
self.exclusions = [] self.exclusions = []
self.pairs = [] self.pairs = []
self.cmaps = [] self.cmaps = []
self.has_virtual_sites = False
def _processFile(self, file): def _processFile(self, file):
append = '' append = ''
...@@ -113,6 +167,7 @@ class GromacsTopFile(object): ...@@ -113,6 +167,7 @@ class GromacsTopFile(object):
name = fields[1] name = fields[1]
valueStart = stripped.find(name, len(command))+len(name)+1 valueStart = stripped.find(name, len(command))+len(name)+1
value = line[valueStart:].strip() value = line[valueStart:].strip()
value = value or '1' # Default define is 1
self._defines[name] = value self._defines[name] = value
elif command == '#ifdef': elif command == '#ifdef':
# See whether this block should be ignored. # See whether this block should be ignored.
...@@ -121,6 +176,12 @@ class GromacsTopFile(object): ...@@ -121,6 +176,12 @@ class GromacsTopFile(object):
name = fields[1] name = fields[1]
self._ifStack.append(name in self._defines) self._ifStack.append(name in self._defines)
self._elseStack.append(False) self._elseStack.append(False)
elif command == '#undef':
# Un-define a variable
if len(fields) < 2:
raise ValueError('Illegal line in .top file: '+line)
if fields[1] in self._defines:
self._defines.pop(fields[1])
elif command == '#ifndef': elif command == '#ifndef':
# See whether this block should be ignored. # See whether this block should be ignored.
if len(fields) < 2: if len(fields) < 2:
...@@ -145,6 +206,11 @@ class GromacsTopFile(object): ...@@ -145,6 +206,11 @@ class GromacsTopFile(object):
self._elseStack[-1] = True self._elseStack[-1] = True
elif not ignore: elif not ignore:
# Gromacs occasionally uses #define's to introduce specific
# parameters for individual terms (for instance, this is how
# ff99SB-ILDN is implemented). So make sure we do the appropriate
# pre-processor replacements necessary
line = _replace_defines(line, self._defines)
# A line of data for the current category # A line of data for the current category
if self._currentCategory is None: if self._currentCategory is None:
raise ValueError('Unexpected line in .top file: '+line) raise ValueError('Unexpected line in .top file: '+line)
...@@ -182,6 +248,11 @@ class GromacsTopFile(object): ...@@ -182,6 +248,11 @@ class GromacsTopFile(object):
self._processPairType(line) self._processPairType(line)
elif self._currentCategory == 'cmaptypes': elif self._currentCategory == 'cmaptypes':
self._processCmapType(line) self._processCmapType(line)
elif self._currentCategory.startswith('virtual_sites'):
if self._currentMoleculeType is None:
raise ValueError('Found %s before [ moleculetype ]' %
self._currentCategory)
self._currentMoleculeType.has_virtual_sites = True
def _processDefaults(self, line): def _processDefaults(self, line):
"""Process the [ defaults ] line.""" """Process the [ defaults ] line."""
...@@ -193,7 +264,7 @@ class GromacsTopFile(object): ...@@ -193,7 +264,7 @@ class GromacsTopFile(object):
if fields[1] != '2': if fields[1] != '2':
raise ValueError('Unsupported combination rule: '+fields[1]) raise ValueError('Unsupported combination rule: '+fields[1])
if fields[2].lower() == 'no': if fields[2].lower() == 'no':
raise ValueError('gen_pairs=no is not supported') self._genpairs = False
self._defaults = fields self._defaults = fields
def _processMoleculeType(self, line): def _processMoleculeType(self, line):
...@@ -379,9 +450,12 @@ class GromacsTopFile(object): ...@@ -379,9 +450,12 @@ class GromacsTopFile(object):
# unless the preprocessor #define FLEXIBLE is given, don't define # unless the preprocessor #define FLEXIBLE is given, don't define
# bonds between the water hydrogen and oxygens, but only give the # bonds between the water hydrogen and oxygens, but only give the
# constraint distances and exclusions. # constraint distances and exclusions.
self._defines = {'FLEXIBLE': True} self._defines = OrderedDict()
self._defines['FLEXIBLE'] = True
self._genpairs = True
if defines is not None: if defines is not None:
self._defines.update(defines) for define, value in defines.iteritems():
self._defines[define] = value
# Parse the file. # Parse the file.
...@@ -416,6 +490,8 @@ class GromacsTopFile(object): ...@@ -416,6 +490,8 @@ class GromacsTopFile(object):
if moleculeName not in self._moleculeTypes: if moleculeName not in self._moleculeTypes:
raise ValueError("Unknown molecule type: "+moleculeName) raise ValueError("Unknown molecule type: "+moleculeName)
moleculeType = self._moleculeTypes[moleculeName] moleculeType = self._moleculeTypes[moleculeName]
if moleculeCount > 0 and moleculeType.has_virtual_sites:
raise ValueError('Virtual sites not yet supported by Gromacs parsers')
# Create the specified number of molecules of this type. # Create the specified number of molecules of this type.
...@@ -747,6 +823,9 @@ class GromacsTopFile(object): ...@@ -747,6 +823,9 @@ class GromacsTopFile(object):
params = self._pairTypes[types][3:5] params = self._pairTypes[types][3:5]
elif types[::-1] in self._pairTypes: elif types[::-1] in self._pairTypes:
params = self._pairTypes[types[::-1]][3:5] params = self._pairTypes[types[::-1]][3:5]
elif not self._genpairs:
raise ValueError('No pair parameters defined for atom '
'types %s and gen-pairs is "no"' % types)
else: else:
continue # We'll use the automatically generated parameters continue # We'll use the automatically generated parameters
atom1params = nb.getParticleParameters(baseAtomIndex+atoms[0]) atom1params = nb.getParticleParameters(baseAtomIndex+atoms[0])
...@@ -796,8 +875,8 @@ class GromacsTopFile(object): ...@@ -796,8 +875,8 @@ class GromacsTopFile(object):
def _defaultGromacsIncludeDir(): def _defaultGromacsIncludeDir():
"""Find the location where gromacs #include files are referenced from, by """Find the location where gromacs #include files are referenced from, by
searching for (1) gromacs environment variables, (2) for the gromacs binary searching for (1) gromacs environment variables, (2) for the gromacs binary
'pdb2gmx' in the PATH, or (3) just using the default gromacs install 'pdb2gmx' or 'gmx' in the PATH, or (3) just using the default gromacs
location, /usr/local/gromacs/share/gromacs/top """ install location, /usr/local/gromacs/share/gromacs/top """
if 'GMXDATA' in os.environ: if 'GMXDATA' in os.environ:
return os.path.join(os.environ['GMXDATA'], 'top') return os.path.join(os.environ['GMXDATA'], 'top')
if 'GMXBIN' in os.environ: if 'GMXBIN' in os.environ:
...@@ -806,5 +885,9 @@ def _defaultGromacsIncludeDir(): ...@@ -806,5 +885,9 @@ def _defaultGromacsIncludeDir():
pdb2gmx_path = distutils.spawn.find_executable('pdb2gmx') pdb2gmx_path = distutils.spawn.find_executable('pdb2gmx')
if pdb2gmx_path is not None: if pdb2gmx_path is not None:
return os.path.abspath(os.path.join(os.path.dirname(pdb2gmx_path), '..', 'share', 'gromacs', 'top')) return os.path.abspath(os.path.join(os.path.dirname(pdb2gmx_path), '..', 'share', 'gromacs', 'top'))
else:
gmx_path = distutils.spawn.find_executable('gmx')
if gmx_path is not None:
return os.path.abspath(os.path.join(os.path.dirname(gmx_path), '..', 'share', 'gromacs', 'top'))
return '/usr/local/gromacs/share/gromacs/top' return '/usr/local/gromacs/share/gromacs/top'
wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
View file @ bf6d95c2
...@@ -1363,6 +1363,7 @@ class AmberNetcdfRestart(object): ...@@ -1363,6 +1363,7 @@ class AmberNetcdfRestart(object):
if 'velocities' in ncfile.variables: if 'velocities' in ncfile.variables:
vels = ncfile.variables['velocities'] vels = ncfile.variables['velocities']
self.velocities = np.array(vels[:]) * vels.scale_factor self.velocities = np.array(vels[:]) * vels.scale_factor
del vels # Get rid of reference to variable to avoid warnings
if ('cell_lengths' in ncfile.variables and if ('cell_lengths' in ncfile.variables and
'cell_angles' in ncfile.variables): 'cell_angles' in ncfile.variables):
self.boxVectors = np.zeros((3,3), np.float32) self.boxVectors = np.zeros((3,3), np.float32)
...@@ -1372,6 +1373,7 @@ class AmberNetcdfRestart(object): ...@@ -1372,6 +1373,7 @@ class AmberNetcdfRestart(object):
units.degrees) units.degrees)
self.boxVectors = computePeriodicBoxVectors(leng[0], leng[1], self.boxVectors = computePeriodicBoxVectors(leng[0], leng[1],
leng[2], angl[0], angl[1], angl[2]) leng[2], angl[0], angl[1], angl[2])
del leng, angl # Avoid warnings
if 'time' in ncfile.variables: if 'time' in ncfile.variables:
self.time = ncfile.variables['time'].getValue() self.time = ncfile.variables['time'].getValue()
finally: finally:
......
wrappers/python/simtk/openmm/app/internal/customgbforces.py
View file @ bf6d95c2
...@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of ...@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org. Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-2014 University of Virginia and the Authors. Portions copyright (c) 2012-2015 University of Virginia and the Authors.
Authors: Christoph Klein, Michael R. Shirts Authors: Christoph Klein, Michael R. Shirts
Contributors: Jason M. Swails, Peter Eastman Contributors: Jason M. Swails, Peter Eastman
...@@ -31,7 +31,7 @@ USE OR OTHER DEALINGS IN THE SOFTWARE. ...@@ -31,7 +31,7 @@ USE OR OTHER DEALINGS IN THE SOFTWARE.
from __future__ import division from __future__ import division
from simtk.openmm import CustomGBForce, Discrete1DFunction from simtk.openmm import CustomGBForce, Continuous2DFunction
d0=[2.26685,2.32548,2.38397,2.44235,2.50057,2.55867,2.61663,2.67444, d0=[2.26685,2.32548,2.38397,2.44235,2.50057,2.55867,2.61663,2.67444,
2.73212,2.78965,2.84705,2.9043,2.96141,3.0184,3.07524,3.13196, 2.73212,2.78965,2.84705,2.9043,2.96141,3.0184,3.07524,3.13196,
...@@ -308,12 +308,11 @@ def GBSAGBnForce(solventDielectric=78.5, soluteDielectric=1, SA=None, ...@@ -308,12 +308,11 @@ def GBSAGBnForce(solventDielectric=78.5, soluteDielectric=1, SA=None,
custom.addPerParticleParameter("or") # Offset radius custom.addPerParticleParameter("or") # Offset radius
custom.addPerParticleParameter("sr") # Scaled offset radius custom.addPerParticleParameter("sr") # Scaled offset radius
custom.addTabulatedFunction("getd0", Discrete1DFunction(d0)) custom.addTabulatedFunction("getd0", Continuous2DFunction(21, 21, d0, 0.1, 0.2, 0.1, 0.2))
custom.addTabulatedFunction("getm0", Discrete1DFunction(m0)) custom.addTabulatedFunction("getm0", Continuous2DFunction(21, 21, m0, 0.1, 0.2, 0.1, 0.2))
custom.addComputedValue("I", "Ivdw+neckScale*Ineck;" custom.addComputedValue("I", "Ivdw+neckScale*Ineck;"
"Ineck=step(radius1+radius2+neckCut-r)*getm0(index)/(1+100*(r-getd0(index))^2+0.3*1000000*(r-getd0(index))^6);" "Ineck=step(radius1+radius2+neckCut-r)*getm0(radius1,radius2)/(1+100*(r-getd0(radius1,radius2))^2+0.3*1000000*(r-getd0(radius1,radius2))^6);"
"index = (radius2*200-20)*21 + (radius1*200-20);"
"Ivdw=step(r+sr2-or1)*0.5*(1/L-1/U+0.25*(r-sr2^2/r)*(1/(U^2)-1/(L^2))+0.5*log(L/U)/r);" "Ivdw=step(r+sr2-or1)*0.5*(1/L-1/U+0.25*(r-sr2^2/r)*(1/(U^2)-1/(L^2))+0.5*log(L/U)/r);"
"U=r+sr2;" "U=r+sr2;"
"L=max(or1, D);" "L=max(or1, D);"
...@@ -350,12 +349,11 @@ def GBSAGBn2Force(solventDielectric=78.5, soluteDielectric=1, SA=None, ...@@ -350,12 +349,11 @@ def GBSAGBn2Force(solventDielectric=78.5, soluteDielectric=1, SA=None,
custom.addPerParticleParameter("beta") custom.addPerParticleParameter("beta")
custom.addPerParticleParameter("gamma") custom.addPerParticleParameter("gamma")
custom.addTabulatedFunction("getd0", Discrete1DFunction(d0)) custom.addTabulatedFunction("getd0", Continuous2DFunction(21, 21, d0, 0.1, 0.2, 0.1, 0.2))
custom.addTabulatedFunction("getm0", Discrete1DFunction(m0)) custom.addTabulatedFunction("getm0", Continuous2DFunction(21, 21, m0, 0.1, 0.2, 0.1, 0.2))
custom.addComputedValue("I", "Ivdw+neckScale*Ineck;" custom.addComputedValue("I", "Ivdw+neckScale*Ineck;"
"Ineck=step(radius1+radius2+neckCut-r)*getm0(index)/(1+100*(r-getd0(index))^2+0.3*1000000*(r-getd0(index))^6);" "Ineck=step(radius1+radius2+neckCut-r)*getm0(radius1,radius2)/(1+100*(r-getd0(radius1,radius2))^2+0.3*1000000*(r-getd0(radius1,radius2))^6);"
"index = (radius2*200-20)*21 + (radius1*200-20);"
"Ivdw=step(r+sr2-or1)*0.5*(1/L-1/U+0.25*(r-sr2^2/r)*(1/(U^2)-1/(L^2))+0.5*log(L/U)/r);" "Ivdw=step(r+sr2-or1)*0.5*(1/L-1/U+0.25*(r-sr2^2/r)*(1/(U^2)-1/(L^2))+0.5*log(L/U)/r);"
"U=r+sr2;" "U=r+sr2;"
"L=max(or1, D);" "L=max(or1, D);"
......
wrappers/python/simtk/openmm/app/statedatareporter.py
View file @ bf6d95c2
...@@ -55,7 +55,7 @@ class StateDataReporter(object): ...@@ -55,7 +55,7 @@ class StateDataReporter(object):
""" """
def __init__(self, file, reportInterval, step=False, time=False, potentialEnergy=False, kineticEnergy=False, totalEnergy=False, temperature=False, volume=False, density=False, def __init__(self, file, reportInterval, step=False, time=False, potentialEnergy=False, kineticEnergy=False, totalEnergy=False, temperature=False, volume=False, density=False,
progress=False, remainingTime=False, speed=False, separator=',', systemMass=None, totalSteps=None): progress=False, remainingTime=False, speed=False, elapsedTime=False, separator=',', systemMass=None, totalSteps=None):
"""Create a StateDataReporter. """Create a StateDataReporter.
Parameters: Parameters:
...@@ -74,6 +74,7 @@ class StateDataReporter(object): ...@@ -74,6 +74,7 @@ class StateDataReporter(object):
- remainingTime (boolean=False) Whether to write an estimate of the remaining clock time until - remainingTime (boolean=False) Whether to write an estimate of the remaining clock time until
completion to the file. If this is True, you must also specify totalSteps. completion to the file. If this is True, you must also specify totalSteps.
- speed (bool=False) Whether to write an estimate of the simulation speed in ns/day to the file - speed (bool=False) Whether to write an estimate of the simulation speed in ns/day to the file
- elapsedTime (bool=False) Whether to write the elapsed time of the simulation in seconds to the file.
- separator (string=',') The separator to use between columns in the file - separator (string=',') The separator to use between columns in the file
- systemMass (mass=None) The total mass to use for the system when reporting density. If this is - systemMass (mass=None) The total mass to use for the system when reporting density. If this is
None (the default), the system mass is computed by summing the masses of all particles. This None (the default), the system mass is computed by summing the masses of all particles. This
...@@ -113,6 +114,7 @@ class StateDataReporter(object): ...@@ -113,6 +114,7 @@ class StateDataReporter(object):
self._progress = progress self._progress = progress
self._remainingTime = remainingTime self._remainingTime = remainingTime
self._speed = speed self._speed = speed
self._elapsedTime = elapsedTime
self._separator = separator self._separator = separator
self._totalMass = systemMass self._totalMass = systemMass
self._totalSteps = totalSteps self._totalSteps = totalSteps
...@@ -207,6 +209,8 @@ class StateDataReporter(object): ...@@ -207,6 +209,8 @@ class StateDataReporter(object):
values.append('%.3g' % (elapsedNs/elapsedDays)) values.append('%.3g' % (elapsedNs/elapsedDays))
else: else:
values.append('--') values.append('--')
if self._elapsedTime:
values.append(time.time() - self._initialClockTime)
if self._remainingTime: if self._remainingTime:
elapsedSeconds = clockTime-self._initialClockTime elapsedSeconds = clockTime-self._initialClockTime
elapsedSteps = simulation.currentStep-self._initialSteps elapsedSteps = simulation.currentStep-self._initialSteps
...@@ -284,6 +288,8 @@ class StateDataReporter(object): ...@@ -284,6 +288,8 @@ class StateDataReporter(object):
headers.append('Density (g/mL)') headers.append('Density (g/mL)')
if self._speed: if self._speed:
headers.append('Speed (ns/day)') headers.append('Speed (ns/day)')
if self._elapsedTime:
headers.append('Elapsed Time (s)')
if self._remainingTime: if self._remainingTime:
headers.append('Time Remaining') headers.append('Time Remaining')
return headers return headers
......
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