[gmx-users] gromacs in parallel version

[Justin A. Lemkul]

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.

What command are you actually issuing to run mdrun_mpi?  This sounds like more 
of an MPI environment problem, not a Gromacs problem.

-Justin

> 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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-- 
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Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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