[gmx-users] gromacs in parallel version
Diego Enry Gomes
diego.enry at gmail.com
Mon Mar 9 09:15:29 CET 2009
Looks like you are using MPICH2 as "mpi" software.
Try including "mpirun" before mdrun_mpi.
mpirun -n 4 mdun_mpi -v -s topol.tpr
If that doesn't work you shoud run start the MPI DAEMON ( MPD ) before
mpirun -n 2 mdun_mpi -v -s topol.tpr
after you job finishes you might want to stop the mpi daemon by running:
Diego Enry B Gomes | PhD Student @ UFRJ - Brazil
/tmp/home/@ Pacific Northwest National Laboratory
Richland, WA. +1 (509) 372.6363
diegoenry.gomes at pnl.gov
On Mar 6, 2009, at 5:13 AM, ANINDITA GAYEN wrote:
> Dear all,
> Sorry for the former post without any subject.
> I want to install gromacs in parallel version. I already
> have the normal version of gromacs and i want an MPI version of
> mdrun. The commands i have used are as followed.........
> make distclean
> ./configure --enable-float --enable-mpi --prefix=/home/x --program-
> make mdrun -j 4
> make install-mdrun
> [ i have installed fftw with --prefix=/home/x/fftw-3.2.1 and
> in .bashrc include .......
> export CPPFLAGS=-I/home/x/fftw-3.2.1/include
> export LDFFLAGS=-L/home/x/fftw-3.2.1/lib]
> grmmacs installation run successfully.
> But when i run
> mdrun_mpi ..................i got the message "Can't read
> MPIRUN_MPD" and the mdrun_mpi program does not run.
> Any suggestion regarding this problem will be highly acceptable.
> thanks in advance,
> Ms. Anindita Gayen
> C/O Dr. Chaitali Mukhopadhyay
> Senior Research Fellow
> Department of Chemistry
> University of Calcutta
> 92, A. P. C. Road
> Kolkata-700 009
> Add more friends to your messenger and enjoy! Invite them
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users