Unverified Commit 54c9ceb9 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
Browse files

Further optimization to updating long range correction (#3275)

* Further optimization to updating long range correction

* Bug fix
parent 4e78d7ae
......@@ -2268,8 +2268,12 @@ double CommonCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool
}
}
if (recomputeLongRangeCorrection) {
cc.getWorkThread().addTask(new LongRangeTask(cc, context.getOwner(), longRangeCorrectionData, longRangeCoefficient, longRangeCoefficientDerivs, forceCopy));
hasInitializedLongRangeCorrection = true;
if (includeEnergy || forceCopy->getNumEnergyParameterDerivatives() > 0) {
cc.getWorkThread().addTask(new LongRangeTask(cc, context.getOwner(), longRangeCorrectionData, longRangeCoefficient, longRangeCoefficientDerivs, forceCopy));
hasInitializedLongRangeCorrection = true;
}
else
hasInitializedLongRangeCorrection = false;
}
if (interactionGroupData.isInitialized()) {
if (!hasInitializedKernel) {
......
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