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 <[EMAIL PROTECTED]> 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 <[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" > <[email protected]> > 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: [email protected] >> 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 [email protected] >> 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 > > _______________________________________________ > gmx-users mailing list [email protected] > 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 F: +31-30-2537623 _______________________________________________ gmx-users mailing list [email protected] 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
