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Commit 0ee8c785 authored by peastman's avatar peastman
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Fixed bugs in computing PME energy with CPU platform

parent d59a34fb
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Showing with 2 additions and 2 deletions
platforms/cpu/src/CpuKernels.cpp
View file @ 0ee8c785
...@@ -260,7 +260,7 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo ...@@ -260,7 +260,7 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
vector<RealVec>& forceData = extractForces(context); vector<RealVec>& forceData = extractForces(context);
RealVec boxSize = extractBoxSize(context); RealVec boxSize = extractBoxSize(context);
float floatBoxSize[3] = {(float) boxSize[0], (float) boxSize[1], (float) boxSize[2]}; float floatBoxSize[3] = {(float) boxSize[0], (float) boxSize[1], (float) boxSize[2]};
double energy = ewaldSelfEnergy; double energy = (includeReciprocal ? ewaldSelfEnergy : 0.0);
bool ewald = (nonbondedMethod == Ewald); bool ewald = (nonbondedMethod == Ewald);
bool pme = (nonbondedMethod == PME); bool pme = (nonbondedMethod == PME);
if (nonbondedMethod != NoCutoff) { if (nonbondedMethod != NoCutoff) {
...@@ -330,7 +330,7 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo ...@@ -330,7 +330,7 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
PmeIO io(&posq[0], &data.threadForce[0][0], numParticles); PmeIO io(&posq[0], &data.threadForce[0][0], numParticles);
Vec3 periodicBoxSize(boxSize[0], boxSize[1], boxSize[2]); Vec3 periodicBoxSize(boxSize[0], boxSize[1], boxSize[2]);
optimizedPme.getAs<CalcPmeReciprocalForceKernel>().beginComputation(io, periodicBoxSize, includeEnergy); optimizedPme.getAs<CalcPmeReciprocalForceKernel>().beginComputation(io, periodicBoxSize, includeEnergy);
optimizedPme.getAs<CalcPmeReciprocalForceKernel>().finishComputation(io); nonbondedEnergy += optimizedPme.getAs<CalcPmeReciprocalForceKernel>().finishComputation(io);
} }
else else
nonbonded.calculateReciprocalIxn(numParticles, &posq[0], posData, particleParams, exclusions, forceData, includeEnergy ? &nonbondedEnergy : NULL); nonbonded.calculateReciprocalIxn(numParticles, &posq[0], posData, particleParams, exclusions, forceData, includeEnergy ? &nonbondedEnergy : NULL);
......
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