Fixed rare error related to single pairs (#3057)

2a7fd676 · Peter Eastman · GitHub · 4c6cf680 · 2a7fd676
Unverified Commit 2a7fd676 authored Mar 11, 2021 by Peter Eastman Committed by GitHub Mar 11, 2021
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platforms/cuda/src/kernels/findInteractingBlocks.cu platforms/cuda/src/kernels/findInteractingBlocks.cu +1 -1

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--- a/platforms/cuda/src/kernels/findInteractingBlocks.cu
+++ b/platforms/cuda/src/kernels/findInteractingBlocks.cu
@@ -98,7 +98,7 @@ __device__ int saveSinglePairs(int x, int* atoms, int* flags, int length, unsign
    int pairIndex = pairStartIndex + (indexInWarp > 0 ? prevSum : 0);
    for (int i = indexInWarp; i < length; i += 32) {
        int count = __popc(flags[i]);
-        if (count <= MAX_BITS_FOR_PAIRS && pairIndex+count < maxSinglePairs) {
+        if (count <= MAX_BITS_FOR_PAIRS && pairIndex+count <= maxSinglePairs) {
            int f = flags[i];
            while (f != 0) {
                singlePairs[pairIndex] = make_int2(atoms[i], x*TILE_SIZE+__ffs(f)-1);