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

Claus Valka lastexile7gr at yahoo.de
Fri Nov 21 14:30:01 CET 2008

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

   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,

--- 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?



On Wed, Nov 12, 2008 at 2:45 PM, Claus Valka <lastexile7gr at yahoo.de>
> Hello,
> searching further the issue, I realized that no more than 32299167 number
> steps can be used. In case someone uses more, the note I describe makes
> 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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