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Commit 960c22af authored by Peter Eastman's avatar Peter Eastman
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Minor bug fix

parent a711ce2a
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Showing with 2 additions and 5 deletions
platforms/cuda/src/CudaKernels.cpp
View file @ 960c22af
...@@ -48,16 +48,13 @@ void CudaCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool ...@@ -48,16 +48,13 @@ void CudaCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool
_gpuContext* gpu = data.gpu; _gpuContext* gpu = data.gpu;
if (data.nonbondedMethod != NO_CUTOFF && data.computeForceCount%100 == 0) if (data.nonbondedMethod != NO_CUTOFF && data.computeForceCount%100 == 0)
gpuReorderAtoms(gpu); gpuReorderAtoms(gpu);
if (includeForces)
data.computeForceCount++; data.computeForceCount++;
if (gpu->bIncludeGBSA || gpu->bIncludeGBVI) if (gpu->bIncludeGBSA || gpu->bIncludeGBVI)
kClearBornSumAndForces(gpu); kClearBornSumAndForces(gpu);
else if (includeForces) else if (includeForces)
kClearForces(gpu); kClearForces(gpu);
if (includeEnergy) { if (includeEnergy)
data.stepCount++;
kClearEnergy(gpu); kClearEnergy(gpu);
}
} }
double CudaCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy) { double CudaCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy) {
......
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