[gmx-users] gromacs in parallel version

ANINDITA GAYEN aninditagayen at yahoo.co.in
Fri Mar 6 14:13:30 CET 2009

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

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