[gmx-users] Re: Parallel run on Gromacs ...

[Andrea Carotti]

Hi Adama,
    you must set the number of processor to use (-np #) also in the grompp
procedure:
1) grompp -f  .......... -np #
2) mpirun -np #  mdrun (or mdrun_mpi if you have compiled with the
suffix) -f ....... -np # .....

# must be the same number on all the commands and don't use the -multi
option
Bye
Andrea

----- Original Message ----- 
From: "Tandia, Adama" <TandiaA at Corning.com>
To: <gmx-users at gromacs.org>
Sent: Monday, July 19, 2004 7:19 PM
Subject: [gmx-users] Re: Parallel run on Gromacs ...


> Dear ALL:
> Thank you all for the answers...
> None of the answers I got so far is working. I want to run a parallel
simulation
> With one single output file on each type (.trr, .xtc, .edr).
> I want to be able to generate a .tpr from grompp, run (d)mpirun -np x
mdrun ...
> May be Gromacs cannot do it?
> Thanks in advance.
>
> Warm regards,
> Adama
>
>
>
> Adama Tandia
> Modeling & Simulation
> Corning INC
> Corning, NY 14831 USA
> Tel:  607 248 1036
> Fax: 607 974 3405
> www.corning.com
>
>
> _______________________________________________
> 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.
>