Added checks for nan coordinates in CUDA and OpenCL

dd5e8e8b · Peter Eastman · d1afc976 · dd5e8e8b · dd5e8e8b
Commit dd5e8e8b authored Oct 08, 2015 by Peter Eastman
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platforms/cuda/src/CudaContext.cpp platforms/cuda/src/CudaContext.cpp +2 -0

platforms/opencl/src/OpenCLContext.cpp platforms/opencl/src/OpenCLContext.cpp +2 -0

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--- a/platforms/cuda/src/CudaContext.cpp
+++ b/platforms/cuda/src/CudaContext.cpp
@@ -1196,6 +1196,8 @@ void CudaContext::reorderAtomsImpl() {
            molPos[i].x *= invNumAtoms;
            molPos[i].y *= invNumAtoms;
            molPos[i].z *= invNumAtoms;
+            if (molPos[i].x != molPos[i].x)
+                throw OpenMMException("Particle coordinate is nan");
        }
        if (nonbonded->getUsePeriodic()) {
            // Move each molecule position into the same box.

--- a/platforms/opencl/src/OpenCLContext.cpp
+++ b/platforms/opencl/src/OpenCLContext.cpp
@@ -1112,6 +1112,8 @@ void OpenCLContext::reorderAtomsImpl() {
            molPos[i].x *= invNumAtoms;
            molPos[i].y *= invNumAtoms;
            molPos[i].z *= invNumAtoms;
+            if (molPos[i].x != molPos[i].x)
+                throw OpenMMException("Particle coordinate is nan");
        }
        if (nonbonded->getUsePeriodic()) {
            // Move each molecule position into the same box.