Added a missing fabs()

c0538e1f · Peter Eastman · 805bba93 · c0538e1f
Commit c0538e1f authored Oct 18, 2016 by Peter Eastman
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plugins/amoeba/platforms/cuda/src/kernels/multipoleInducedField.cu ...moeba/platforms/cuda/src/kernels/multipoleInducedField.cu +1 -1

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--- a/plugins/amoeba/platforms/cuda/src/kernels/multipoleInducedField.cu
+++ b/plugins/amoeba/platforms/cuda/src/kernels/multipoleInducedField.cu
@@ -729,7 +729,7 @@ extern "C" __global__ void solveDIISMatrix(int iteration, const real* __restrict
        real mean = 0;
        for (int i = 0; i < numPrev; i++)
            for (int j = 0; j < numPrev; j++)
-                mean += b[i+1][j+1];
+                mean += fabs(b[i+1][j+1]);
        mean /= numPrev*numPrev;
        b[0][0] = 0;
        for (int i = 1; i < rank; i++)