Detect NaN to avoid infinite loop in JAMA::Eigenvalue (#3758)

0e104b49 · David Williams · GitHub · 6db41c67 · 0e104b49
Unverified Commit 0e104b49 authored Aug 30, 2022 by David Williams Committed by GitHub Aug 30, 2022
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platforms/common/src/CommonKernels.cpp platforms/common/src/CommonKernels.cpp +7 -0

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--- a/platforms/common/src/CommonKernels.cpp
+++ b/platforms/common/src/CommonKernels.cpp
@@ -7571,6 +7571,13 @@ double CommonCalcRMSDForceKernel::executeImpl(ContextImpl& context) {
    vector<REAL> b;
    buffer.download(b);
+    // JAMA::Eigenvalue may run into an infinite loop if we have any NaN
+    for (int i = 0; i < 9; i++) {
+        if (b[i] != b[i])
+            throw OpenMMException("NaN encountered during RMSD force calculation");
+    }
    Array2D<double> F(4, 4);
    F[0][0] =  b[0*3+0] + b[1*3+1] + b[2*3+2];
    F[1][0] =  b[1*3+2] - b[2*3+1];