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:
mpdboot
mpirun -n 2 mdun_mpi -v -s topol.tpr
after you job finishes you might want to stop the mpi daemon by running:
mpdallexit
Diego.
--
=========================================
Diego Enry B Gomes | PhD Student @ UFRJ - Brazil
/tmp/home/@ Pacific Northwest National Laboratory
Richland, WA. +1 (509) 372.6363
[email protected]
=========================================
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-
suffix=_mpi
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
India
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