Re: [AMBER] error job

From: David A Case <david.case.rutgers.edu>
Date: Mon, 11 Jan 2021 08:26:09 -0500

On Mon, Jan 11, 2021, MYRIAN TORRES RICO wrote:
>
>I have a problem with a simulation. It stops in one of the steps (the
>previous ones do not give any problem) and the file.rst is not
>generated and this error appears:
>
>
>|---------------------------------------------------
> 4. RESULTS
>--------------------------------------------------------------------------------
>
> ---------------------------------------------------
> APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
> using 5000.0 points per unit in tabled values
> TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
>| CHECK switch(x): max rel err = 0.3338E-14 at 2.509280
>| CHECK d/dx switch(x): max rel err = 0.8261E-11 at 2.768360
> ---------------------------------------------------
>|---------------------------------------------------
>| APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION
>| with 50.0 points per unit in tabled values
>| Relative Error Limit not exceeded for r .gt. 2.47
>| APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION
>| with 50.0 points per unit in tabled values
>| Relative Error Limit not exceeded for r .gt. 2.90
>|---------------------------------------------------
>

It's possible for things to hang before printing the first step, as above.
But without any information, people on the list won't be able to offer any
useful advice.

....dac


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Received on Mon Jan 11 2021 - 05:30:06 PST
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