[gmx-users] Running Gromacs in parallel with fftw

[David]

On Thu, 2005-05-26 at 16:35 -0300, Lin Zhen wrote:
> Dear all,
> 
>     I am trying to running Gromacs in parallel, so I configure it with
> --enable-mpi, it always shows the error message:
> 
> checking for srfftw.h... yes
> checking for sfftw_mpi.h... no
> configure: error: Cant find sfftw_mpi.h header. Make sure all your
> fftw prefixes match - we already use sfftw.h
> 
> But we have installed sfftw_mpi.h in the same folder as srfftw.h,
> don't know why it couldn't find it.
> 

Please follow the instruction on the website. You probably need to use
mpicc to compile. In the worst case start from scratch with LAM, FFTW,
GROMACS.

> Aslo, if I disable the fftw by using --without-fftw to the configure
> file, i can configure it correctly and install it. But when i tried to
> run it, as follows:
> 
> grompp -np 2
> 
> mdrun -np 2 -v
> 
> it shows: Fatal error: GROMACS compiled without MPI support - can't do
> parallel runs
> 
> 
> Can anyone tell me why?
> 
> Thank you very much!
> 
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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