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I'm running MD simulations with rigid particles. The simulation runs well with multiple CPUs. But when I turned to 1-GPU run, it always reports an error message saying "RuntimeError: Particle with unique tag xxx has NaN for its position." after some steps. I checked ALJ energy which I created for the steric barrier of the rigid particle. It becomes extremely high in GPU runs. But this does not happen in my MPI runs with multiple CPUs. Does anyone have any insights on why this happened? Thank you!
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Hi All,
I'm running MD simulations with rigid particles. The simulation runs well with multiple CPUs. But when I turned to 1-GPU run, it always reports an error message saying "RuntimeError: Particle with unique tag xxx has NaN for its position." after some steps. I checked ALJ energy which I created for the steric barrier of the rigid particle. It becomes extremely high in GPU runs. But this does not happen in my MPI runs with multiple CPUs. Does anyone have any insights on why this happened? Thank you!
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