On Wed, Aug 28, 2024, Tamalika Ash via AMBER wrote:
>
>*Note: The following floating-point exceptions are signalling:
>IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMALERROR: Calculation
>halted. Periodic box dimensions have changed too much from their initial
>values.*
>*Your system density has likely changed by a large amount, probably from
>starting the simulation from a structure a long way from equilibrium.*''
In addition to Tim's suggestion of just restarting, you might consider this:
run your initial equilibration (just long enough to get the system volume
stabilized) using the CPU version. Then you can switch to the GPU.
...good luck...dac
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Received on Thu Aug 29 2024 - 13:00:01 PDT
