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Commit b45e0d8e authored by Peter Eastman's avatar Peter Eastman
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Computing energy without forces caused the array of forces to be overwritten

parent 5f95295e
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platforms/opencl/src/OpenCLKernels.cpp
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...@@ -107,7 +107,6 @@ void OpenCLCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, boo ...@@ -107,7 +107,6 @@ void OpenCLCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, boo
double OpenCLCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy) { double OpenCLCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForces, bool includeEnergy) {
cl.getBondedUtilities().computeInteractions(); cl.getBondedUtilities().computeInteractions();
cl.getNonbondedUtilities().computeInteractions(); cl.getNonbondedUtilities().computeInteractions();
if (includeForces)
cl.reduceForces(); cl.reduceForces();
double sum = 0.0f; double sum = 0.0f;
if (includeEnergy) { if (includeEnergy) {
......
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