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 <[EMAIL PROTECTED]> schrieb am Mi, 12.11.2008: Von: Tsjerk Wassenaar <[EMAIL PROTECTED]> Betreff: Re: [gmx-users] Re: grompp NOTE mdp file concerning steps An: [EMAIL PROTECTED], "Discussion list for GROMACS users" <gmx-users@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 <[EMAIL PROTECTED]> 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 <[EMAIL PROTECTED]> schrieb am Mi, 12.11.2008: > > Von: Claus Valka <[EMAIL PROTECTED]> > Betreff: grompp NOTE mdp file concerning steps > An: gmx-users@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 > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- 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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