[gmx-users] re:Membrane Peptide+ DPPC+ Water simulation

[David van der Spoel]

On Mon, 2004-08-23 at 14:31, pandey at bioinfo.ernet.in wrote:
> Hi Group,
> 
> Thanks to John Shims, I have been able to run grompp command with modified
> ffgmxnb.itp and ffgmxbon.itp
> 
> But, as usual I am again getting error while grompp in shuffle mode, it is
> get terminated with "segmentation fault"
> 
> I am running with following commands:
> ------------------------------------------------------
> grompp -np  8 -shuffle -sort -f em.mdp -c cla_b4ion.gro -p cla_1.top -o
> b4em.tpr;
> mdrun_mpi -np 8 -shuffle -sort  -s b4em.tpr -c minimized_cla.gro -o
> minimized_cla.trr -e
> ------------------------------------------------------------
Which gromacs version?

Try to start without shuffle and sort. For production sort is not
proactical anyway (because there is no way to unsort).
-- 
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
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