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Unverified Commit a141f79e authored by Andy Simmonett's avatar Andy Simmonett
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Fix Drude NHC for common platform

parent 0bc5c22e
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Showing with 3 additions and 1 deletion
platforms/common/src/CommonKernels.cpp
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......@@ -5942,7 +5942,7 @@ std::pair<double, double> CommonNoseHooverChainKernel::propagateChain(ContextImp
if (!hasInitializedPropagateKernel) {
hasInitializedPropagateKernel = true;
propagateKernels[numYS]->addArg(chainState[2*chainID]);
propagateKernels[numYS]->addArg(); // ChainState
propagateKernels[numYS]->addArg(kineticEnergyBuffer);
propagateKernels[numYS]->addArg(scaleFactorBuffer);
propagateKernels[numYS]->addArg(chainMasses);
......@@ -5962,6 +5962,7 @@ std::pair<double, double> CommonNoseHooverChainKernel::propagateChain(ContextImp
float frequency = nhc.getCollisionFrequency();
double kT = BOLTZ * temperature;
int numDOFs = nhc.getNumDegreesOfFreedom();
propagateKernels[numYS]->setArg(0, chainState[2*chainID]);
propagateKernels[numYS]->setArg(5, chainType);
propagateKernels[numYS]->setArg(8, numDOFs);
if (useDouble) {
......@@ -5978,6 +5979,7 @@ std::pair<double, double> CommonNoseHooverChainKernel::propagateChain(ContextImp
float relativeFrequency = nhc.getRelativeCollisionFrequency();
double kT = BOLTZ * relativeTemperature;
int ndf = 3*nPairs;
propagateKernels[numYS]->setArg(0, chainState[2*chainID+1]);
propagateKernels[numYS]->setArg(5, chainType);
propagateKernels[numYS]->setArg(8, ndf);
if (useDouble) {
......
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