[gmx-users] Re: grompp NOTE mdp file concerning steps

[Tsjerk Wassenaar]

Hi Nikos,

The only thing I can think of is that it is related to the amount of
output estimated from your parameters. If that's not good enough for
you, you'll have to paste the complete command-line and output of
grompp

Cheers,

Tsjerk

On Fri, Nov 21, 2008 at 2:30 PM, Claus Valka <lastexile7gr at yahoo.de> wrote:
> Hello Tsjerk,
>
> sorry for the late response, yet focusing on the triclinic issue, I didn't
> notice your answer.
>
> Now both on gromacs-4.0 and gromacs-4.0.2 if I want for example to run a
> 50.000.000 steps md run I have the same note.
>
> The output of the command :
> gmxdump -s topol.tpr
>
> topol.tpr:
> inputrec:
>    integrator           = md
>    nsteps               = 50000000
>    init_step            = 0
>    ns_type              = Grid
>
> gives the 50.000.000 steps I have provided.
>
> A run I have now, which while was compiled gave the same note, has surpassed
> the 32299167
> steps I found out that as a limit for this note. In other gromacs' I do not
> get such errors.
>
> Good to have you back,
> Nikos
>
>
>
>
>
> --- Tsjerk Wassenaar <tsjerkw at gmail.com> schrieb am Mi, 12.11.2008:
> Von: Tsjerk Wassenaar <tsjerkw at gmail.com>
> Betreff: Re: [gmx-users] Re: grompp NOTE mdp file concerning steps
> An: lastexile7gr at yahoo.de, "Discussion list for GROMACS users"
> <gmx-users at gromacs.org>
> Datum: Mittwoch, 12. November 2008, 21:45
>
> Hi Nikos,
>
> You mention it raises a note. What happens to the .tpr file? Can you
> look for nsteps in the output from gmxdump?
>
> Cheers,
>
> Tsjerk
>
> On Wed, Nov 12, 2008 at 2:45 PM, Claus Valka <lastexile7gr at yahoo.de>
> wrote:
>> Hello,
>>
>> searching further the issue, I realized that no more than 32299167 number
> of
>> steps can be used. In case someone uses more, the note I describe makes
> its
>> appearance. Is this a new limit?
>>
>> Regards,
>> Nikos
>>
>> --- Claus Valka <lastexile7gr at yahoo.de> schrieb am Mi, 12.11.2008:
>>
>> Von: Claus Valka <lastexile7gr at yahoo.de>
>> Betreff: grompp NOTE mdp file concerning steps
>> An: gmx-users at gromacs.org
>> Datum: Mittwoch, 12. November 2008, 12:29
>>
>> Hello,
>>
>> I'm using gromacs version 4.0 and when I type :
>> grompp -f file.mdp -c file.gro -p topol.top
>>
>> I get this note:
>> NOTE 1 [file file.mdp, line unknown]:
>>
>> and nothing else.
>>
>> I checked my mdp file and I noticed than when I give 50000000 steps I get
>> this error (steps with more than 7 digits). If e.g. I give 5000000 steps I
>> do not get this message.
>>
>> Testing it with previous versions I do not get this note-error.
>>
>> Am I the only one facing this? Should I pay attention or is something
>> trivial?
>>
>> Regards,
>> Nikos
>>
>>
>>
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>
>
>
> --
> Tsjerk A. Wassenaar, Ph.D.
> Junior UD (post-doc)
> Biomolecular NMR, Bijvoet Center
> Utrecht University
> Padualaan 8
> 3584 CH Utrecht
> The Netherlands
> P: +31-30-2539931
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623