Re: [AMBER] error job

From: MYRIAN TORRES RICO <myriam.torres.iiq.csic.es>
Date: Tue, 12 Jan 2021 10:02:25 +0100

Hi David,

I have attached the output file where the error appears, in case it
was helpful. If you need others files, tell me.

Thanks in advance,


Myriam




David A Case <david.case.rutgers.edu> escribió:

> 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 Tue Jan 12 2021 - 01:30:02 PST
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