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