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Commit dd5e8e8b authored by Peter Eastman's avatar Peter Eastman
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Added checks for nan coordinates in CUDA and OpenCL

parent d1afc976
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platforms/cuda/src/CudaContext.cpp
View file @ dd5e8e8b
...@@ -1196,6 +1196,8 @@ void CudaContext::reorderAtomsImpl() { ...@@ -1196,6 +1196,8 @@ void CudaContext::reorderAtomsImpl() {
molPos[i].x *= invNumAtoms; molPos[i].x *= invNumAtoms;
molPos[i].y *= invNumAtoms; molPos[i].y *= invNumAtoms;
molPos[i].z *= invNumAtoms; molPos[i].z *= invNumAtoms;
if (molPos[i].x != molPos[i].x)
throw OpenMMException("Particle coordinate is nan");
} }
if (nonbonded->getUsePeriodic()) { if (nonbonded->getUsePeriodic()) {
// Move each molecule position into the same box. // Move each molecule position into the same box.
......
platforms/opencl/src/OpenCLContext.cpp
View file @ dd5e8e8b
...@@ -1112,6 +1112,8 @@ void OpenCLContext::reorderAtomsImpl() { ...@@ -1112,6 +1112,8 @@ void OpenCLContext::reorderAtomsImpl() {
molPos[i].x *= invNumAtoms; molPos[i].x *= invNumAtoms;
molPos[i].y *= invNumAtoms; molPos[i].y *= invNumAtoms;
molPos[i].z *= invNumAtoms; molPos[i].z *= invNumAtoms;
if (molPos[i].x != molPos[i].x)
throw OpenMMException("Particle coordinate is nan");
} }
if (nonbonded->getUsePeriodic()) { if (nonbonded->getUsePeriodic()) {
// Move each molecule position into the same box. // Move each molecule position into the same box.
......
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