[gmx-users] problem with MPI

Bahar Mehrpuyan baharmehrpuyan at yahoo.com
Sat Nov 10 11:48:39 CET 2012

hi gmx users

I installed gromacs 4.5.5 on my Ubuntu system , and every thing was OK,
but when i try to  run  mpirun, the following error appears:
$ mpirun -np 2 mdrun -v -deffnm md_0_1
mpiexec_bahar-laptop: cannot connect to local mpd (/tmp/mpd2.console_bahar); possible causes:
  1. no mpd is running on this host
  2. an mpd is running but was started without a "console" (-n option)
In case 1, you can start an mpd on this host with:
    mpd &
and you will be able to run jobs just on this host.

here is the detailed description of installing:

1) installing openmpi-1.4.1 from package manager

./configure --prefix=/home/bahar/program --enable-threads --enable-float --enable-sse

make istall


export LDFLAGS="-L/home/bahar/program/lib"

 ./configure --prefix=/home/bahar/4-5-5 --enable-mpi 
 make mdrun
 make install
 make install-mdrun

Any suggestion would be greatly appreciated.

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