[gmx-users] Re: Error: mdrun expects it for 1 node
chuademon at gmail.com
Tue Jun 14 11:05:13 CEST 2005
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?
thanks again for all the help..
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
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> 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
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