Fixed error in CustomNonbondedForce on CPU (#3840)

a6a05ee6 · Peter Eastman · GitHub · e2a5b168 · a6a05ee6
Unverified Commit a6a05ee6 authored Nov 09, 2022 by Peter Eastman Committed by GitHub Nov 09, 2022
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platforms/cpu/include/CpuCustomNonbondedForceFvec.h platforms/cpu/include/CpuCustomNonbondedForceFvec.h +1 -1

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--- a/platforms/cpu/include/CpuCustomNonbondedForceFvec.h
+++ b/platforms/cpu/include/CpuCustomNonbondedForceFvec.h
@@ -172,7 +172,7 @@ void CpuCustomNonbondedForceFvec<FVEC, BLOCK_SIZE>::calculateBlockIxnImpl(Thread
        r.store(data.rvec.data());
        FVEC dEdR(data.forceVecExpression.evaluate());
        FVEC energy;
-        if (includeEnergy)
+        if (includeEnergy || useSwitch)
            energy = FVEC(data.energyVecExpression.evaluate());
        if (useSwitch) {
            const auto t = blendZero((r-switchingDistance)*invSwitchingInterval, r>switchingDistance);