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Commit bd9b78ba authored by Peter Eastman's avatar Peter Eastman
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Fixed compilation errors under Windows

parent 84819edd
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Showing with 80 additions and 50 deletions
platforms/opencl/src/OpenCLContext.cpp
View file @ bd9b78ba
...@@ -79,7 +79,7 @@ OpenCLContext::OpenCLContext(int numParticles, int deviceIndex) : time(0.0), ste ...@@ -79,7 +79,7 @@ OpenCLContext::OpenCLContext(int numParticles, int deviceIndex) : time(0.0), ste
nonbonded = new OpenCLNonbondedUtilities(*this); nonbonded = new OpenCLNonbondedUtilities(*this);
posq = new OpenCLArray<mm_float4>(*this, paddedNumAtoms, "posq", true); posq = new OpenCLArray<mm_float4>(*this, paddedNumAtoms, "posq", true);
velm = new OpenCLArray<mm_float4>(*this, paddedNumAtoms, "velm", true); velm = new OpenCLArray<mm_float4>(*this, paddedNumAtoms, "velm", true);
posCellOffsets.resize(paddedNumAtoms, (mm_int4) {0, 0, 0, 0}); posCellOffsets.resize(paddedNumAtoms, mm_int4(0, 0, 0, 0));
} }
catch (cl::Error err) { catch (cl::Error err) {
std::stringstream str; std::stringstream str;
......
platforms/opencl/src/OpenCLContext.h
View file @ bd9b78ba
...@@ -27,9 +27,13 @@ ...@@ -27,9 +27,13 @@
* along with this program. If not, see <http://www.gnu.org/licenses/>. * * along with this program. If not, see <http://www.gnu.org/licenses/>. *
* -------------------------------------------------------------------------- */ * -------------------------------------------------------------------------- */
#define __CL_ENABLE_EXCEPTIONS
#include <map> #include <map>
#include <string> #include <string>
#define __CL_ENABLE_EXCEPTIONS
#ifdef _MSC_VER
// Prevent Windows from defining macros that interfere with other code.
#define NOMINMAX
#endif
#include <cl.hpp> #include <cl.hpp>
namespace OpenMM { namespace OpenMM {
...@@ -47,24 +51,50 @@ class System; ...@@ -47,24 +51,50 @@ class System;
* types to represent them on the host. * types to represent them on the host.
*/ */
typedef struct { struct mm_float2 {
cl_float x, y; cl_float x, y;
} mm_float2; mm_float2() {
typedef struct { }
mm_float2(cl_float x, cl_float y) : x(x), y(y) {
}
};
struct mm_float4 {
cl_float x, y, z, w; cl_float x, y, z, w;
} mm_float4; mm_float4() {
typedef struct { }
mm_float4(cl_float x, cl_float y, cl_float z, cl_float w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_float8 {
cl_float s0, s1, s2, s3, s4, s5, s6, s7; cl_float s0, s1, s2, s3, s4, s5, s6, s7;
} mm_float8; mm_float8() {
typedef struct { }
mm_float8(cl_float s0, cl_float s1, cl_float s2, cl_float s3, cl_float s4, cl_float s5, cl_float s6, cl_float s7) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7) {
}
};
struct mm_int2 {
cl_int x, y; cl_int x, y;
} mm_int2; mm_int2() {
typedef struct { }
mm_int2(cl_int x, cl_int y) : x(x), y(y) {
}
};
struct mm_int4 {
cl_int x, y, z, w; cl_int x, y, z, w;
} mm_int4; mm_int4() {
typedef struct { }
mm_int4(cl_int x, cl_int y, cl_int z, cl_int w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_int8 {
cl_int s0, s1, s2, s3, s4, s5, s6, s7; cl_int s0, s1, s2, s3, s4, s5, s6, s7;
} mm_int8; mm_int8() {
}
mm_int8(cl_int s0, cl_int s1, cl_int s2, cl_int s3, cl_int s4, cl_int s5, cl_int s6, cl_int s7) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7) {
}
};
/** /**
* This class contains the information associated with a Context by the OpenCL Platform. * This class contains the information associated with a Context by the OpenCL Platform.
......
platforms/opencl/src/OpenCLExpressionUtilities.cpp
View file @ bd9b78ba
...@@ -333,15 +333,15 @@ vector<mm_float4> OpenCLExpressionUtilities::computeFunctionCoefficients(const v ...@@ -333,15 +333,15 @@ vector<mm_float4> OpenCLExpressionUtilities::computeFunctionCoefficients(const v
vector<mm_float4> f(values.size()-1); vector<mm_float4> f(values.size()-1);
for (int i = 0; i < (int) values.size()-1; i++) { for (int i = 0; i < (int) values.size()-1; i++) {
if (interpolating) if (interpolating)
f[i] = (mm_float4) {(cl_float) padded[i+1], f[i] = mm_float4((cl_float) padded[i+1],
(cl_float) (0.5*(-padded[i]+padded[i+2])), (cl_float) (0.5*(-padded[i]+padded[i+2])),
(cl_float) (0.5*(2.0*padded[i]-5.0*padded[i+1]+4.0*padded[i+2]-padded[i+3])), (cl_float) (0.5*(2.0*padded[i]-5.0*padded[i+1]+4.0*padded[i+2]-padded[i+3])),
(cl_float) (0.5*(-padded[i]+3.0*padded[i+1]-3.0*padded[i+2]+padded[i+3]))}; (cl_float) (0.5*(-padded[i]+3.0*padded[i+1]-3.0*padded[i+2]+padded[i+3])));
else else
f[i] = (mm_float4) {(cl_float) ((padded[i]+4.0*padded[i+1]+padded[i+2])/6.0), f[i] = mm_float4((cl_float) ((padded[i]+4.0*padded[i+1]+padded[i+2])/6.0),
(cl_float) ((-3.0*padded[i]+3.0*padded[i+2])/6.0), (cl_float) ((-3.0*padded[i]+3.0*padded[i+2])/6.0),
(cl_float) ((3.0*padded[i]-6.0*padded[i+1]+3.0*padded[i+2])/6.0), (cl_float) ((3.0*padded[i]-6.0*padded[i+1]+3.0*padded[i+2])/6.0),
(cl_float) ((-padded[i]+3.0*padded[i+1]-3.0*padded[i+2]+padded[i+3])/6.0)}; (cl_float) ((-padded[i]+3.0*padded[i+1]-3.0*padded[i+2]+padded[i+3])/6.0));
} }
return f; return f;
} }
platforms/opencl/src/OpenCLIntegrationUtilities.cpp
View file @ bd9b78ba
...@@ -73,7 +73,7 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c ...@@ -73,7 +73,7 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c
posDelta = new OpenCLArray<mm_float4>(context, context.getPaddedNumAtoms(), "posDelta"); posDelta = new OpenCLArray<mm_float4>(context, context.getPaddedNumAtoms(), "posDelta");
stepSize = new OpenCLArray<mm_float2>(context, 1, "stepSize", true); stepSize = new OpenCLArray<mm_float2>(context, 1, "stepSize", true);
stepSize->set(0, (mm_float2) {0.0f, 0.0f}); stepSize->set(0, mm_float2(0.0f, 0.0f));
stepSize->upload(); stepSize->upload();
// Create kernels for enforcing constraints. // Create kernels for enforcing constraints.
...@@ -140,18 +140,18 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c ...@@ -140,18 +140,18 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c
float dist23 = settleConstraints[atom2].find(atom3)->second; float dist23 = settleConstraints[atom2].find(atom3)->second;
if (dist12 == dist13) { if (dist12 == dist13) {
// atom1 is the central atom // atom1 is the central atom
atoms.push_back((mm_int4) {atom1, atom2, atom3, 0}); atoms.push_back(mm_int4(atom1, atom2, atom3, 0));
params.push_back((mm_float2) {dist12, dist23}); params.push_back(mm_float2(dist12, dist23));
} }
else if (dist12 == dist23) { else if (dist12 == dist23) {
// atom2 is the central atom // atom2 is the central atom
atoms.push_back((mm_int4) {atom2, atom1, atom3, 0}); atoms.push_back(mm_int4(atom2, atom1, atom3, 0));
params.push_back((mm_float2) {dist12, dist13}); params.push_back(mm_float2(dist12, dist13));
} }
else if (dist13 == dist23) { else if (dist13 == dist23) {
// atom3 is the central atom // atom3 is the central atom
atoms.push_back((mm_int4) {atom3, atom1, atom2, 0}); atoms.push_back(mm_int4(atom3, atom1, atom2, 0));
params.push_back((mm_float2) {dist13, dist12}); params.push_back(mm_float2(dist13, dist12));
} }
else else
throw OpenMMException("Two of the three distances constrained with SETTLE must be the same."); throw OpenMMException("Two of the three distances constrained with SETTLE must be the same.");
...@@ -231,8 +231,8 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c ...@@ -231,8 +231,8 @@ OpenCLIntegrationUtilities::OpenCLIntegrationUtilities(OpenCLContext& context, c
const ShakeCluster& cluster = iter->second; const ShakeCluster& cluster = iter->second;
if (!cluster.valid) if (!cluster.valid)
continue; continue;
atoms.push_back((mm_int4) {cluster.centralID, cluster.peripheralID[0], (cluster.size > 1 ? cluster.peripheralID[1] : -1), (cluster.size > 2 ? cluster.peripheralID[2] : -1)}); atoms.push_back(mm_int4(cluster.centralID, cluster.peripheralID[0], (cluster.size > 1 ? cluster.peripheralID[1] : -1), (cluster.size > 2 ? cluster.peripheralID[2] : -1)));
params.push_back((mm_float4) {cluster.centralInvMass, 0.5f/(cluster.centralInvMass+cluster.peripheralInvMass), cluster.distance*cluster.distance, cluster.peripheralInvMass}); params.push_back(mm_float4(cluster.centralInvMass, 0.5f/(cluster.centralInvMass+cluster.peripheralInvMass), cluster.distance*cluster.distance, cluster.peripheralInvMass));
isShakeAtom[cluster.centralID] = true; isShakeAtom[cluster.centralID] = true;
isShakeAtom[cluster.peripheralID[0]] = true; isShakeAtom[cluster.peripheralID[0]] = true;
if (cluster.size > 1) if (cluster.size > 1)
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ bd9b78ba
...@@ -126,7 +126,7 @@ void OpenCLUpdateStateDataKernel::setPositions(ContextImpl& context, const std:: ...@@ -126,7 +126,7 @@ void OpenCLUpdateStateDataKernel::setPositions(ContextImpl& context, const std::
} }
posq.upload(); posq.upload();
for (int i = 0; i < cl.getPosCellOffsets().size(); i++) for (int i = 0; i < cl.getPosCellOffsets().size(); i++)
cl.getPosCellOffsets()[i] = (mm_int4) {0, 0, 0, 0}; cl.getPosCellOffsets()[i] = mm_int4(0, 0, 0, 0);
} }
void OpenCLUpdateStateDataKernel::getVelocities(ContextImpl& context, std::vector<Vec3>& velocities) { void OpenCLUpdateStateDataKernel::getVelocities(ContextImpl& context, std::vector<Vec3>& velocities) {
...@@ -213,8 +213,8 @@ void OpenCLCalcHarmonicBondForceKernel::initialize(const System& system, const H ...@@ -213,8 +213,8 @@ void OpenCLCalcHarmonicBondForceKernel::initialize(const System& system, const H
int particle1, particle2; int particle1, particle2;
double length, k; double length, k;
force.getBondParameters(i, particle1, particle2, length, k); force.getBondParameters(i, particle1, particle2, length, k);
paramVector[i] = (mm_float2) {(cl_float) length, (cl_float) k}; paramVector[i] = mm_float2((cl_float) length, (cl_float) k);
indicesVector[i] = (mm_int4) {particle1, particle2, forceBufferCounter[particle1]++, forceBufferCounter[particle2]++}; indicesVector[i] = mm_int4(particle1, particle2, forceBufferCounter[particle1]++, forceBufferCounter[particle2]++);
} }
params->upload(paramVector); params->upload(paramVector);
indices->upload(indicesVector); indices->upload(indicesVector);
...@@ -306,7 +306,7 @@ void OpenCLCalcCustomBondForceKernel::initialize(const System& system, const Cus ...@@ -306,7 +306,7 @@ void OpenCLCalcCustomBondForceKernel::initialize(const System& system, const Cus
paramVector[i].resize(parameters.size()); paramVector[i].resize(parameters.size());
for (int j = 0; j < parameters.size(); j++) for (int j = 0; j < parameters.size(); j++)
paramVector[i][j] = (cl_float) parameters[j]; paramVector[i][j] = (cl_float) parameters[j];
indicesVector[i] = (mm_int4) {particle1, particle2, forceBufferCounter[particle1]++, forceBufferCounter[particle2]++}; indicesVector[i] = mm_int4(particle1, particle2, forceBufferCounter[particle1]++, forceBufferCounter[particle2]++);
} }
params->setParameterValues(paramVector); params->setParameterValues(paramVector);
indices->upload(indicesVector); indices->upload(indicesVector);
...@@ -447,9 +447,9 @@ void OpenCLCalcHarmonicAngleForceKernel::initialize(const System& system, const ...@@ -447,9 +447,9 @@ void OpenCLCalcHarmonicAngleForceKernel::initialize(const System& system, const
int particle1, particle2, particle3; int particle1, particle2, particle3;
double angle, k; double angle, k;
force.getAngleParameters(i, particle1, particle2, particle3, angle, k); force.getAngleParameters(i, particle1, particle2, particle3, angle, k);
paramVector[i] = (mm_float2) {(cl_float) angle, (cl_float) k}; paramVector[i] = mm_float2((cl_float) angle, (cl_float) k);
indicesVector[i] = (mm_int8) {particle1, particle2, particle3, indicesVector[i] = mm_int8(particle1, particle2, particle3,
forceBufferCounter[particle1]++, forceBufferCounter[particle2]++, forceBufferCounter[particle3]++, 0, 0}; forceBufferCounter[particle1]++, forceBufferCounter[particle2]++, forceBufferCounter[particle3]++, 0, 0);
} }
params->upload(paramVector); params->upload(paramVector);
...@@ -531,9 +531,9 @@ void OpenCLCalcPeriodicTorsionForceKernel::initialize(const System& system, cons ...@@ -531,9 +531,9 @@ void OpenCLCalcPeriodicTorsionForceKernel::initialize(const System& system, cons
int particle1, particle2, particle3, particle4, periodicity; int particle1, particle2, particle3, particle4, periodicity;
double phase, k; double phase, k;
force.getTorsionParameters(i, particle1, particle2, particle3, particle4, periodicity, phase, k); force.getTorsionParameters(i, particle1, particle2, particle3, particle4, periodicity, phase, k);
paramVector[i] = (mm_float4) {(cl_float) k, (cl_float) phase, (cl_float) periodicity, 0.0f}; paramVector[i] = mm_float4((cl_float) k, (cl_float) phase, (cl_float) periodicity, 0.0f);
indicesVector[i] = (mm_int8) {particle1, particle2, particle3, particle4, indicesVector[i] = mm_int8(particle1, particle2, particle3, particle4,
forceBufferCounter[particle1]++, forceBufferCounter[particle2]++, forceBufferCounter[particle3]++, forceBufferCounter[particle4]++}; forceBufferCounter[particle1]++, forceBufferCounter[particle2]++, forceBufferCounter[particle3]++, forceBufferCounter[particle4]++);
} }
params->upload(paramVector); params->upload(paramVector);
...@@ -615,9 +615,9 @@ void OpenCLCalcRBTorsionForceKernel::initialize(const System& system, const RBTo ...@@ -615,9 +615,9 @@ void OpenCLCalcRBTorsionForceKernel::initialize(const System& system, const RBTo
int particle1, particle2, particle3, particle4; int particle1, particle2, particle3, particle4;
double c0, c1, c2, c3, c4, c5; double c0, c1, c2, c3, c4, c5;
force.getTorsionParameters(i, particle1, particle2, particle3, particle4, c0, c1, c2, c3, c4, c5); force.getTorsionParameters(i, particle1, particle2, particle3, particle4, c0, c1, c2, c3, c4, c5);
paramVector[i] = (mm_float8) {(cl_float) c0, (cl_float) c1, (cl_float) c2, (cl_float) c3, (cl_float) c4, (cl_float) c5, 0.0f, 0.0f}; paramVector[i] = mm_float8((cl_float) c0, (cl_float) c1, (cl_float) c2, (cl_float) c3, (cl_float) c4, (cl_float) c5, 0.0f, 0.0f);
indicesVector[i] = (mm_int8) {particle1, particle2, particle3, particle4, indicesVector[i] = mm_int8(particle1, particle2, particle3, particle4,
forceBufferCounter[particle1]++, forceBufferCounter[particle2]++, forceBufferCounter[particle3]++, forceBufferCounter[particle4]++}; forceBufferCounter[particle1]++, forceBufferCounter[particle2]++, forceBufferCounter[particle3]++, forceBufferCounter[particle4]++);
} }
params->upload(paramVector); params->upload(paramVector);
...@@ -721,7 +721,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb ...@@ -721,7 +721,7 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
double charge, sigma, epsilon; double charge, sigma, epsilon;
force.getParticleParameters(i, charge, sigma, epsilon); force.getParticleParameters(i, charge, sigma, epsilon);
posq[i].w = (float) charge; posq[i].w = (float) charge;
sigmaEpsilonVector[i] = (mm_float2) {(float) (0.5*sigma), (float) (2.0*sqrt(epsilon))}; sigmaEpsilonVector[i] = mm_float2((float) (0.5*sigma), (float) (2.0*sqrt(epsilon)));
exclusionList[i].push_back(i); exclusionList[i].push_back(i);
sumSquaredCharges += charge*charge; sumSquaredCharges += charge*charge;
if (charge != 0.0) if (charge != 0.0)
...@@ -804,8 +804,8 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb ...@@ -804,8 +804,8 @@ void OpenCLCalcNonbondedForceKernel::initialize(const System& system, const Nonb
int particle1, particle2; int particle1, particle2;
double chargeProd, sigma, epsilon; double chargeProd, sigma, epsilon;
force.getExceptionParameters(exceptions[i], particle1, particle2, chargeProd, sigma, epsilon); force.getExceptionParameters(exceptions[i], particle1, particle2, chargeProd, sigma, epsilon);
exceptionParamsVector[i] = (mm_float4) {(float) (ONE_4PI_EPS0*chargeProd), (float) sigma, (float) (4.0*epsilon), 0.0f}; exceptionParamsVector[i] = mm_float4((float) (ONE_4PI_EPS0*chargeProd), (float) sigma, (float) (4.0*epsilon), 0.0f);
exceptionIndicesVector[i] = (mm_int4) {particle1, particle2, forceBufferCounter[particle1]++, forceBufferCounter[particle2]++}; exceptionIndicesVector[i] = mm_int4(particle1, particle2, forceBufferCounter[particle1]++, forceBufferCounter[particle2]++);
} }
exceptionParams->upload(exceptionParamsVector); exceptionParams->upload(exceptionParamsVector);
exceptionIndices->upload(exceptionIndicesVector); exceptionIndices->upload(exceptionIndicesVector);
...@@ -946,7 +946,7 @@ void OpenCLCalcCustomNonbondedForceKernel::initialize(const System& system, cons ...@@ -946,7 +946,7 @@ void OpenCLCalcCustomNonbondedForceKernel::initialize(const System& system, cons
string arrayName = prefix+"table"+intToString(i); string arrayName = prefix+"table"+intToString(i);
functionDefinitions.push_back(make_pair(name, arrayName)); functionDefinitions.push_back(make_pair(name, arrayName));
functions[name] = &fp; functions[name] = &fp;
tabulatedFunctionParamsVec[i] = (mm_float4) {(float) min, (float) max, (float) ((values.size()-1)/(max-min)), 0.0f}; tabulatedFunctionParamsVec[i] = mm_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), 0.0f);
vector<mm_float4> f = OpenCLExpressionUtilities::computeFunctionCoefficients(values, interpolating); vector<mm_float4> f = OpenCLExpressionUtilities::computeFunctionCoefficients(values, interpolating);
tabulatedFunctions.push_back(new OpenCLArray<mm_float4>(cl, values.size()-1, "TabulatedFunction")); tabulatedFunctions.push_back(new OpenCLArray<mm_float4>(cl, values.size()-1, "TabulatedFunction"));
tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f); tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f);
...@@ -1071,7 +1071,7 @@ void OpenCLCalcGBSAOBCForceKernel::initialize(const System& system, const GBSAOB ...@@ -1071,7 +1071,7 @@ void OpenCLCalcGBSAOBCForceKernel::initialize(const System& system, const GBSAOB
double charge, radius, scalingFactor; double charge, radius, scalingFactor;
force.getParticleParameters(i, charge, radius, scalingFactor); force.getParticleParameters(i, charge, radius, scalingFactor);
radius -= dielectricOffset; radius -= dielectricOffset;
paramsVector[i] = (mm_float2) {(float) radius, (float) (scalingFactor*radius)}; paramsVector[i] = mm_float2((float) radius, (float) (scalingFactor*radius));
posq[i].w = (float) charge; posq[i].w = (float) charge;
} }
posq.upload(); posq.upload();
...@@ -1288,7 +1288,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo ...@@ -1288,7 +1288,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
string arrayName = prefix+"table"+intToString(i); string arrayName = prefix+"table"+intToString(i);
functionDefinitions.push_back(make_pair(name, arrayName)); functionDefinitions.push_back(make_pair(name, arrayName));
functions[name] = &fp; functions[name] = &fp;
tabulatedFunctionParamsVec[i] = (mm_float4) {(float) min, (float) max, (float) ((values.size()-1)/(max-min)), 0.0f}; tabulatedFunctionParamsVec[i] = mm_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), 0.0f);
vector<mm_float4> f = OpenCLExpressionUtilities::computeFunctionCoefficients(values, interpolating); vector<mm_float4> f = OpenCLExpressionUtilities::computeFunctionCoefficients(values, interpolating);
tabulatedFunctions.push_back(new OpenCLArray<mm_float4>(cl, values.size()-1, "TabulatedFunction")); tabulatedFunctions.push_back(new OpenCLArray<mm_float4>(cl, values.size()-1, "TabulatedFunction"));
tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f); tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f);
...@@ -2013,7 +2013,7 @@ void OpenCLIntegrateVerletStepKernel::execute(ContextImpl& context, const Verlet ...@@ -2013,7 +2013,7 @@ void OpenCLIntegrateVerletStepKernel::execute(ContextImpl& context, const Verlet
} }
if (dt != prevStepSize) { if (dt != prevStepSize) {
vector<mm_float2> stepSizeVec(1); vector<mm_float2> stepSizeVec(1);
stepSizeVec[0] = (mm_float2) {dt, dt}; stepSizeVec[0] = mm_float2(dt, dt);
cl.getIntegrationUtilities().getStepSize().upload(stepSizeVec); cl.getIntegrationUtilities().getStepSize().upload(stepSizeVec);
prevStepSize = dt; prevStepSize = dt;
} }
...@@ -2058,7 +2058,7 @@ void OpenCLIntegrateLangevinStepKernel::initialize(const System& system, const L ...@@ -2058,7 +2058,7 @@ void OpenCLIntegrateLangevinStepKernel::initialize(const System& system, const L
params = new OpenCLArray<cl_float>(cl, 11, "langevinParams"); params = new OpenCLArray<cl_float>(cl, 11, "langevinParams");
xVector = new OpenCLArray<mm_float4>(cl, cl.getPaddedNumAtoms(), "xVector"); xVector = new OpenCLArray<mm_float4>(cl, cl.getPaddedNumAtoms(), "xVector");
vVector = new OpenCLArray<mm_float4>(cl, cl.getPaddedNumAtoms(), "vVector"); vVector = new OpenCLArray<mm_float4>(cl, cl.getPaddedNumAtoms(), "vVector");
vector<mm_float4> initialXVector(xVector->getSize(), (mm_float4) {0.0f, 0.0f, 0.0f, 0.0f}); vector<mm_float4> initialXVector(xVector->getSize(), mm_float4(0.0f, 0.0f, 0.0f, 0.0f));
xVector->upload(initialXVector); xVector->upload(initialXVector);
prevStepSize = -1.0; prevStepSize = -1.0;
} }
...@@ -2326,7 +2326,7 @@ void OpenCLIntegrateVariableLangevinStepKernel::initialize(const System& system, ...@@ -2326,7 +2326,7 @@ void OpenCLIntegrateVariableLangevinStepKernel::initialize(const System& system,
params = new OpenCLArray<cl_float>(cl, 11, "langevinParams"); params = new OpenCLArray<cl_float>(cl, 11, "langevinParams");
xVector = new OpenCLArray<mm_float4>(cl, cl.getPaddedNumAtoms(), "xVector"); xVector = new OpenCLArray<mm_float4>(cl, cl.getPaddedNumAtoms(), "xVector");
vVector = new OpenCLArray<mm_float4>(cl, cl.getPaddedNumAtoms(), "vVector"); vVector = new OpenCLArray<mm_float4>(cl, cl.getPaddedNumAtoms(), "vVector");
vector<mm_float4> initialXVector(xVector->getSize(), (mm_float4) {0.0f, 0.0f, 0.0f, 0.0f}); vector<mm_float4> initialXVector(xVector->getSize(), mm_float4(0.0f, 0.0f, 0.0f, 0.0f));
xVector->upload(initialXVector); xVector->upload(initialXVector);
blockSize = std::min(256, system.getNumParticles()); blockSize = std::min(256, system.getNumParticles());
blockSize = std::max(blockSize, params->getSize()); blockSize = std::max(blockSize, params->getSize());
......
platforms/opencl/src/OpenCLNonbondedUtilities.cpp
View file @ bd9b78ba
...@@ -211,7 +211,7 @@ void OpenCLNonbondedUtilities::initialize(const System& system) { ...@@ -211,7 +211,7 @@ void OpenCLNonbondedUtilities::initialize(const System& system) {
Vec3 boxVectors[3]; Vec3 boxVectors[3];
system.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]); system.getPeriodicBoxVectors(boxVectors[0], boxVectors[1], boxVectors[2]);
periodicBoxSize = (mm_float4) {(float) boxVectors[0][0], (float) boxVectors[1][1], (float) boxVectors[2][2], 0.0f}; periodicBoxSize = mm_float4((float) boxVectors[0][0], (float) boxVectors[1][1], (float) boxVectors[2][2], 0.0f);
// Create data structures for the neighbor list. // Create data structures for the neighbor list.
......
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