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Commit 84f5e008 authored by Peter Eastman's avatar Peter Eastman
Browse files

Minor optimizations to custom forces

parent 0ee958fb
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Showing with 131 additions and 65 deletions
libraries/lepton/src/ParsedExpression.cpp
View file @ 84f5e008
......@@ -189,6 +189,12 @@ ExpressionTreeNode ParsedExpression::substituteSimplerExpression(const Expressio
return ExpressionTreeNode(new Operation::Divide(), children[0], children[1].getChildren()[0]);
if (children[0].getOperation().getId() == Operation::RECIPROCAL) // (1/a)*b = b/a
return ExpressionTreeNode(new Operation::Divide(), children[1], children[0].getChildren()[0]);
if (children[0] == children[1])
return ExpressionTreeNode(new Operation::Square(), children[0]); // x*x = square(x)
if (children[0].getOperation().getId() == Operation::SQUARE && children[0].getChildren()[0] == children[1])
return ExpressionTreeNode(new Operation::Cube(), children[1]); // x*x*x = cube(x)
if (children[1].getOperation().getId() == Operation::SQUARE && children[1].getChildren()[0] == children[0])
return ExpressionTreeNode(new Operation::Cube(), children[0]); // x*x*x = cube(x)
break;
}
case Operation::DIVIDE:
......
platforms/opencl/src/OpenCLExpressionUtilities.cpp
View file @ 84f5e008
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Portions copyright (c) 2009-2011 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -48,26 +48,33 @@ string OpenCLExpressionUtilities::intToString(int value) {
string OpenCLExpressionUtilities::createExpressions(const map<string, ParsedExpression>& expressions, const map<string, string>& variables,
const vector<pair<string, string> >& functions, const string& prefix, const string& functionParams) {
vector<pair<ExpressionTreeNode, string> > variableNodes;
for (map<string, string>::const_iterator iter = variables.begin(); iter != variables.end(); ++iter)
variableNodes.push_back(make_pair(ExpressionTreeNode(new Operation::Variable(iter->first)), iter->second));
return createExpressions(expressions, variableNodes, functions, prefix, functionParams);
}
string OpenCLExpressionUtilities::createExpressions(const map<string, ParsedExpression>& expressions, const vector<pair<ExpressionTreeNode, string> >& variables,
const vector<pair<string, string> >& functions, const string& prefix, const string& functionParams) {
stringstream out;
vector<ParsedExpression> allExpressions;
for (map<string, ParsedExpression>::const_iterator iter = expressions.begin(); iter != expressions.end(); ++iter)
allExpressions.push_back(iter->second);
vector<pair<ExpressionTreeNode, string> > temps;
vector<pair<ExpressionTreeNode, string> > temps = variables;
for (map<string, ParsedExpression>::const_iterator iter = expressions.begin(); iter != expressions.end(); ++iter) {
processExpression(out, iter->second.getRootNode(), temps, variables, functions, prefix, functionParams, allExpressions);
processExpression(out, iter->second.getRootNode(), temps, functions, prefix, functionParams, allExpressions);
out << iter->first << getTempName(iter->second.getRootNode(), temps) << ";\n";
}
return out.str();
}
void OpenCLExpressionUtilities::processExpression(stringstream& out, const ExpressionTreeNode& node, vector<pair<ExpressionTreeNode, string> >& temps,
const map<string, string>& variables, const vector<pair<string, string> >& functions, const string& prefix, const string& functionParams,
const vector<ParsedExpression>& allExpressions) {
const vector<pair<string, string> >& functions, const string& prefix, const string& functionParams, const vector<ParsedExpression>& allExpressions) {
for (int i = 0; i < (int) temps.size(); i++)
if (temps[i].first == node)
return;
for (int i = 0; i < (int) node.getChildren().size(); i++)
processExpression(out, node.getChildren()[i], temps, variables, functions, prefix, functionParams, allExpressions);
processExpression(out, node.getChildren()[i], temps, functions, prefix, functionParams, allExpressions);
string name = prefix+intToString(temps.size());
bool hasRecordedNode = false;
......@@ -77,13 +84,7 @@ void OpenCLExpressionUtilities::processExpression(stringstream& out, const Expre
out << doubleToString(dynamic_cast<const Operation::Constant*>(&node.getOperation())->getValue());
break;
case Operation::VARIABLE:
{
map<string, string>::const_iterator iter = variables.find(node.getOperation().getName());
if (iter == variables.end())
throw OpenMMException("Unknown variable in expression: "+node.getOperation().getName());
out << iter->second;
break;
}
case Operation::CUSTOM:
{
int i;
......@@ -145,8 +146,17 @@ void OpenCLExpressionUtilities::processExpression(stringstream& out, const Expre
out << getTempName(node.getChildren()[0], temps) << "*" << getTempName(node.getChildren()[1], temps);
break;
case Operation::DIVIDE:
{
bool haveReciprocal = false;
for (int i = 0; i < (int) temps.size(); i++)
if (temps[i].first.getOperation().getId() == Operation::RECIPROCAL && temps[i].first.getChildren()[0] == node.getChildren()[1]) {
haveReciprocal = true;
out << getTempName(node.getChildren()[0], temps) << "*" << temps[i].second;
}
if (!haveReciprocal)
out << getTempName(node.getChildren()[0], temps) << "/" << getTempName(node.getChildren()[1], temps);
break;
}
case Operation::POWER:
out << "pow(" << getTempName(node.getChildren()[0], temps) << ", " << getTempName(node.getChildren()[1], temps) << ")";
break;
......
platforms/opencl/src/OpenCLExpressionUtilities.h
View file @ 84f5e008
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009 Stanford University and the Authors. *
* Portions copyright (c) 2009-2011 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -49,13 +49,26 @@ public:
* Generate the source code for calculating a set of expressions.
*
* @param expressions the expressions to generate code for (keys are the variables to store the output values in)
* @param variables defines the source code to generate for each variable that may appear in the expressions
* @param variables defines the source code to generate for each variable that may appear in the expressions. Keys are
* variable names, and the values are the code to generate for them.
* @param functions defines the variable name for each tabulated function that may appear in the expressions
* @param prefix a prefix to put in front of temporary variables
* @param functionParams the variable name containing the parameters for each tabulated function
*/
static std::string createExpressions(const std::map<std::string, Lepton::ParsedExpression>& expressions, const std::map<std::string, std::string>& variables,
const std::vector<std::pair<std::string, std::string> >& functions, const std::string& prefix, const std::string& functionParams);
/**
* Generate the source code for calculating a set of expressions.
*
* @param expressions the expressions to generate code for (keys are the variables to store the output values in)
* @param variables defines the source code to generate for each variable or precomputed sub-expression that may appear in the expressions.
* Each entry is an ExpressionTreeNode, and the code to generate wherever an identical node appears.
* @param functions defines the variable name for each tabulated function that may appear in the expressions
* @param prefix a prefix to put in front of temporary variables
* @param functionParams the variable name containing the parameters for each tabulated function
*/
static std::string createExpressions(const std::map<std::string, Lepton::ParsedExpression>& expressions, const std::vector<std::pair<Lepton::ExpressionTreeNode, std::string> >& variables,
const std::vector<std::pair<std::string, std::string> >& functions, const std::string& prefix, const std::string& functionParams);
/**
* Calculate the spline coefficients for a tabulated function that appears in expressions.
*
......@@ -76,7 +89,7 @@ public:
class FunctionPlaceholder;
private:
static void processExpression(std::stringstream& out, const Lepton::ExpressionTreeNode& node,
std::vector<std::pair<Lepton::ExpressionTreeNode, std::string> >& temps, const std::map<std::string, std::string>& variables,
std::vector<std::pair<Lepton::ExpressionTreeNode, std::string> >& temps,
const std::vector<std::pair<std::string, std::string> >& functions, const std::string& prefix, const std::string& functionParams,
const std::vector<Lepton::ParsedExpression>& allExpressions);
static std::string getTempName(const Lepton::ExpressionTreeNode& node, const std::vector<std::pair<Lepton::ExpressionTreeNode, std::string> >& temps);
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ 84f5e008
......@@ -38,6 +38,7 @@
#include "OpenCLIntegrationUtilities.h"
#include "OpenCLNonbondedUtilities.h"
#include "OpenCLKernelSources.h"
#include "lepton/ExpressionTreeNode.h"
#include "lepton/Operation.h"
#include "lepton/Parser.h"
#include "lepton/ParsedExpression.h"
......@@ -47,6 +48,8 @@
using namespace OpenMM;
using namespace std;
using Lepton::ExpressionTreeNode;
using Lepton::Operation;
static string doubleToString(double value) {
stringstream s;
......@@ -68,6 +71,10 @@ static bool isZeroExpression(const Lepton::ParsedExpression& expression) {
return (dynamic_cast<const Lepton::Operation::Constant&>(op).getValue() == 0.0);
}
static pair<ExpressionTreeNode, string> makeVariable(const string& name, const string& value) {
return make_pair(ExpressionTreeNode(new Operation::Variable(name)), value);
}
void OpenCLCalcForcesAndEnergyKernel::initialize(const System& system) {
}
......@@ -1368,17 +1375,20 @@ void OpenCLCalcCustomNonbondedForceKernel::initialize(const System& system, cons
// Create the kernels.
map<string, string> variables;
variables["r"] = "r";
vector<pair<ExpressionTreeNode, string> > variables;
ExpressionTreeNode rnode(new Operation::Variable("r"));
variables.push_back(make_pair(rnode, "r"));
variables.push_back(make_pair(ExpressionTreeNode(new Operation::Square(), rnode), "r2"));
variables.push_back(make_pair(ExpressionTreeNode(new Operation::Reciprocal(), rnode), "invR"));
for (int i = 0; i < force.getNumPerParticleParameters(); i++) {
const string& name = force.getPerParticleParameterName(i);
variables[name+"1"] = prefix+"params"+params->getParameterSuffix(i, "1");
variables[name+"2"] = prefix+"params"+params->getParameterSuffix(i, "2");
variables.push_back(makeVariable(name+"1", prefix+"params"+params->getParameterSuffix(i, "1")));
variables.push_back(makeVariable(name+"2", prefix+"params"+params->getParameterSuffix(i, "2")));
}
for (int i = 0; i < force.getNumGlobalParameters(); i++) {
const string& name = force.getGlobalParameterName(i);
string value = "globals["+intToString(i)+"]";
variables[name] = prefix+value;
variables.push_back(makeVariable(name, prefix+value));
}
stringstream compute;
compute << OpenCLExpressionUtilities::createExpressions(forceExpressions, variables, functionDefinitions, prefix+"temp", prefix+"functionParams");
......@@ -1787,20 +1797,23 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
{
// Create the N2 value kernel.
map<string, string> variables;
vector<pair<ExpressionTreeNode, string> > variables;
map<string, string> rename;
variables["r"] = "r";
ExpressionTreeNode rnode(new Operation::Variable("r"));
variables.push_back(make_pair(rnode, "r"));
variables.push_back(make_pair(ExpressionTreeNode(new Operation::Square(), rnode), "r2"));
variables.push_back(make_pair(ExpressionTreeNode(new Operation::Reciprocal(), rnode), "invR"));
for (int i = 0; i < force.getNumPerParticleParameters(); i++) {
const string& name = force.getPerParticleParameterName(i);
variables[name+"1"] = "params"+params->getParameterSuffix(i, "1");
variables[name+"2"] = "params"+params->getParameterSuffix(i, "2");
variables.push_back(makeVariable(name+"1", "params"+params->getParameterSuffix(i, "1")));
variables.push_back(makeVariable(name+"2", "params"+params->getParameterSuffix(i, "2")));
rename[name+"1"] = name+"2";
rename[name+"2"] = name+"1";
}
for (int i = 0; i < force.getNumGlobalParameters(); i++) {
const string& name = force.getGlobalParameterName(i);
string value = "globals["+intToString(i)+"]";
variables[name] = value;
variables.push_back(makeVariable(name, value));
}
map<string, Lepton::ParsedExpression> n2ValueExpressions;
stringstream n2ValueSource;
......@@ -1901,19 +1914,22 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
{
// Create the N2 energy kernel.
map<string, string> variables;
variables["r"] = "r";
vector<pair<ExpressionTreeNode, string> > variables;
ExpressionTreeNode rnode(new Operation::Variable("r"));
variables.push_back(make_pair(rnode, "r"));
variables.push_back(make_pair(ExpressionTreeNode(new Operation::Square(), rnode), "r2"));
variables.push_back(make_pair(ExpressionTreeNode(new Operation::Reciprocal(), rnode), "invR"));
for (int i = 0; i < force.getNumPerParticleParameters(); i++) {
const string& name = force.getPerParticleParameterName(i);
variables[name+"1"] = "params"+params->getParameterSuffix(i, "1");
variables[name+"2"] = "params"+params->getParameterSuffix(i, "2");
variables.push_back(makeVariable(name+"1", "params"+params->getParameterSuffix(i, "1")));
variables.push_back(makeVariable(name+"2", "params"+params->getParameterSuffix(i, "2")));
}
for (int i = 0; i < force.getNumComputedValues(); i++) {
variables[computedValueNames[i]+"1"] = "values"+computedValues->getParameterSuffix(i, "1");
variables[computedValueNames[i]+"2"] = "values"+computedValues->getParameterSuffix(i, "2");
variables.push_back(makeVariable(computedValueNames[i]+"1", "values"+computedValues->getParameterSuffix(i, "1")));
variables.push_back(makeVariable(computedValueNames[i]+"2", "values"+computedValues->getParameterSuffix(i, "2")));
}
for (int i = 0; i < force.getNumGlobalParameters(); i++)
variables[force.getGlobalParameterName(i)] = "globals["+intToString(i)+"]";
variables.push_back(makeVariable(force.getGlobalParameterName(i), "globals["+intToString(i)+"]"));
stringstream n2EnergySource;
bool anyExclusions = (force.getNumExclusions() > 0);
for (int i = 0; i < force.getNumEnergyTerms(); i++) {
......@@ -2182,19 +2198,22 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
{
// Create the code to calculate chain rules terms as part of the default nonbonded kernel.
map<string, string> globalVariables;
vector<pair<ExpressionTreeNode, string> > globalVariables;
for (int i = 0; i < force.getNumGlobalParameters(); i++) {
const string& name = force.getGlobalParameterName(i);
string value = "globals["+intToString(i)+"]";
globalVariables[name] = prefix+value;
globalVariables.push_back(makeVariable(name, prefix+value));
}
map<string, string> variables = globalVariables;
vector<pair<ExpressionTreeNode, string> > variables = globalVariables;
map<string, string> rename;
variables["r"] = "r";
ExpressionTreeNode rnode(new Operation::Variable("r"));
variables.push_back(make_pair(rnode, "r"));
variables.push_back(make_pair(ExpressionTreeNode(new Operation::Square(), rnode), "r2"));
variables.push_back(make_pair(ExpressionTreeNode(new Operation::Reciprocal(), rnode), "invR"));
for (int i = 0; i < force.getNumPerParticleParameters(); i++) {
const string& name = force.getPerParticleParameterName(i);
variables[name+"1"] = prefix+"params"+params->getParameterSuffix(i, "1");
variables[name+"2"] = prefix+"params"+params->getParameterSuffix(i, "2");
variables.push_back(makeVariable(name+"1", prefix+"params"+params->getParameterSuffix(i, "1")));
variables.push_back(makeVariable(name+"2", prefix+"params"+params->getParameterSuffix(i, "2")));
rename[name+"1"] = name+"2";
rename[name+"2"] = name+"1";
}
......@@ -2213,12 +2232,12 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
variables = globalVariables;
map<string, string> rename1;
map<string, string> rename2;
variables["x1"] = "posq1.x";
variables["y1"] = "posq1.y";
variables["z1"] = "posq1.z";
variables["x2"] = "posq2.x";
variables["y2"] = "posq2.y";
variables["z2"] = "posq2.z";
variables.push_back(makeVariable("x1", "posq1.x"));
variables.push_back(makeVariable("y1", "posq1.y"));
variables.push_back(makeVariable("z1", "posq1.z"));
variables.push_back(makeVariable("x2", "posq2.x"));
variables.push_back(makeVariable("y2", "posq2.y"));
variables.push_back(makeVariable("z2", "posq2.z"));
rename1["x"] = "x1";
rename1["y"] = "y1";
rename1["z"] = "z1";
......@@ -2227,15 +2246,15 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
rename2["z"] = "z2";
for (int i = 0; i < force.getNumPerParticleParameters(); i++) {
const string& name = force.getPerParticleParameterName(i);
variables[name+"1"] = prefix+"params"+params->getParameterSuffix(i, "1");
variables[name+"2"] = prefix+"params"+params->getParameterSuffix(i, "2");
variables.push_back(makeVariable(name+"1", prefix+"params"+params->getParameterSuffix(i, "1")));
variables.push_back(makeVariable(name+"2", prefix+"params"+params->getParameterSuffix(i, "2")));
rename1[name] = name+"1";
rename2[name] = name+"2";
}
for (int i = 0; i < force.getNumComputedValues(); i++) {
const string& name = computedValueNames[i];
variables[name+"1"] = prefix+"values"+computedValues->getParameterSuffix(i, "1");
variables[name+"2"] = prefix+"values"+computedValues->getParameterSuffix(i, "2");
variables.push_back(makeVariable(name+"1", prefix+"values"+computedValues->getParameterSuffix(i, "1")));
variables.push_back(makeVariable(name+"2", prefix+"values"+computedValues->getParameterSuffix(i, "2")));
rename1[name] = name+"1";
rename2[name] = name+"2";
if (i == 0)
......
platforms/opencl/src/kernels/customGBEnergyN2_cpu.cl
View file @ 84f5e008
......@@ -95,7 +95,8 @@ __kernel void computeN2Energy(__global float4* forceBuffers, __global float* ene
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
unsigned int atom2 = j;
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
......@@ -151,7 +152,8 @@ __kernel void computeN2Energy(__global float4* forceBuffers, __global float* ene
#endif
float r2 = dot(delta.xyz, delta.xyz);
if (r2 < CUTOFF_SQUARED) {
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
unsigned int atom2 = j;
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
......@@ -204,7 +206,8 @@ __kernel void computeN2Energy(__global float4* forceBuffers, __global float* ene
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
unsigned int atom2 = j;
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
......
platforms/opencl/src/kernels/customGBEnergyN2_default.cl
View file @ 84f5e008
......@@ -98,7 +98,8 @@ void computeN2Energy(__global float4* forceBuffers, __global float* energyBuffer
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+baseLocalAtom+j;
float dEdR = 0.0f;
......@@ -173,7 +174,8 @@ void computeN2Energy(__global float4* forceBuffers, __global float* energyBuffer
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+baseLocalAtom+tj;
float dEdR = 0.0f;
......
platforms/opencl/src/kernels/customGBEnergyN2_nvidia.cl
View file @ 84f5e008
......@@ -113,7 +113,8 @@ __kernel void computeN2Energy(
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
float dEdR = 0.0f;
......@@ -175,7 +176,8 @@ __kernel void computeN2Energy(
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+tj;
float dEdR = 0.0f;
......
platforms/opencl/src/kernels/customGBValueN2_cpu.cl
View file @ 84f5e008
......@@ -92,7 +92,8 @@ __kernel void computeN2Value(__global float4* posq, __local float4* local_posq,
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
unsigned int atom2 = j;
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
......@@ -148,7 +149,8 @@ __kernel void computeN2Value(__global float4* posq, __local float4* local_posq,
float tempValue1 = 0.0f;
float tempValue2 = 0.0f;
if (r2 < CUTOFF_SQUARED) {
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
unsigned int atom2 = j;
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
......@@ -194,7 +196,8 @@ __kernel void computeN2Value(__global float4* posq, __local float4* local_posq,
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
unsigned int atom2 = j;
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
......
platforms/opencl/src/kernels/customGBValueN2_default.cl
View file @ 84f5e008
......@@ -94,7 +94,8 @@ void computeN2Value(__global float4* posq, __local float4* local_posq, __global
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+baseLocalAtom+j;
float tempValue1 = 0.0f;
......@@ -166,7 +167,8 @@ void computeN2Value(__global float4* posq, __local float4* local_posq, __global
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+baseLocalAtom+tj;
float tempValue1 = 0.0f;
......
platforms/opencl/src/kernels/customGBValueN2_nvidia.cl
View file @ 84f5e008
......@@ -106,7 +106,8 @@ __kernel void computeN2Value(__global float4* posq, __local float4* local_posq,
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
float tempValue1 = 0.0f;
......@@ -160,7 +161,8 @@ __kernel void computeN2Value(__global float4* posq, __local float4* local_posq,
float tempValue1 = 0.0f;
float tempValue2 = 0.0f;
if (r2 < CUTOFF_SQUARED) {
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+j;
if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS) {
......@@ -206,7 +208,8 @@ __kernel void computeN2Value(__global float4* posq, __local float4* local_posq,
#ifdef USE_CUTOFF
if (r2 < CUTOFF_SQUARED) {
#endif
float r = SQRT(r2);
float invR = RSQRT(r2);
float r = RECIP(invR);
LOAD_ATOM2_PARAMETERS
atom2 = y*TILE_SIZE+tj;
float tempValue1 = 0.0f;
......
tests/TestParser.cpp
View file @ 84f5e008
......@@ -239,6 +239,9 @@ int main() {
verifyDerivative("abs(3*x)", "step(3*x)*3+(1-step(3*x))*-3");
testCustomFunction("custom(x, y)/2", "x*y");
testCustomFunction("custom(x^2, 1)+custom(2, y-1)", "2*x^2+4*(y-1)");
cout << Parser::parse("x*x").optimize() << endl;
cout << Parser::parse("x*(x*x)").optimize() << endl;
cout << Parser::parse("(x*x)*x").optimize() << endl;
cout << Parser::parse("2*3*x").optimize() << endl;
cout << Parser::parse("1/(1+x)").optimize() << endl;
cout << Parser::parse("x^(1/2)").optimize() << endl;
......
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