Further optimization to updating long range correction (#3275)

* Further optimization to updating long range correction * Bug fix

Further optimization to updating long range correction (#3275)
* Further optimization to updating long range correction * Bug fix
54c9ceb9 · Peter Eastman · GitHub · 4e78d7ae · 54c9ceb9
Unverified Commit 54c9ceb9 authored Oct 08, 2021 by Peter Eastman Committed by GitHub Oct 08, 2021
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platforms/common/src/CommonKernels.cpp platforms/common/src/CommonKernels.cpp +6 -2

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--- a/platforms/common/src/CommonKernels.cpp
+++ b/platforms/common/src/CommonKernels.cpp
@@ -2268,9 +2268,13 @@ double CommonCalcCustomNonbondedForceKernel::execute(ContextImpl& context, bool
        }
    }
    if (recomputeLongRangeCorrection) {
+        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) {
            hasInitializedKernel = true;