[gmx-users] Re: Error: mdrun expects it for 1 node

[David van der Spoel]

On Tue, 2005-06-14 at 17:05 +0800, Jeffrey Chua wrote:
> thanks for the reply...
> 
> yes, i did do grompp -np 11 since i wanted to do it on 11 nodes but
> when I do mdrun -np 11 -multi it gives back the error message.. how
> can i make mdrun for the 11 nodes?
mpirun -np 11 mdrun

> 
> thanks again for all the help..
> 
> jeff chua
> 
> On 6/14/05, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> > On Tue, 2005-06-14 at 16:49 +0800, Jeffrey Chua wrote:
> > > Thank you "T.A.Wassenaar" for the help.
> > > 
> > > I encountered something new.  Whenever i try to do an mdrun on 11
> > > nodes (parallel), I get the following message:
> > > 
> > > Back Off! I just backed up md.log to ./#md.log.2#
> > > Reading file pepgromp.tpr, VERSION 3.2.1 (double precision)
> > > Fatal error: run input file pepgromp.tpr was made for 11 nodes,
> > >              while mdrun_d expected it to be for 1 nodes.
> > > 
> > > It works fine whenever I make the .tpr file using only 1 node...  hope
> > > somebody could explain this to me in very simple terms since im a very
> > > very recent user to linux also.
> > > 
> > you have run
> > grompp -np 11
> > 
> > > Thanks.
> > > 
> > > Jeff Chua
> > > _______________________________________________
> > > gmx-users mailing list
> > > gmx-users at gromacs.org
> > > http://www.gromacs.org/mailman/listinfo/gmx-users
> > > Please don't post (un)subscribe requests to the list. Use the 
> > > www interface or send it to gmx-users-request at gromacs.org.
> > -- 
> > David.
> > ________________________________________________________________________
> > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> > Dept. of Cell and Molecular Biology, Uppsala University.
> > Husargatan 3, Box 596,          75124 Uppsala, Sweden
> > phone:  46 18 471 4205          fax: 46 18 511 755
> > spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> > 
> > 
> >
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++