[gmx-users] Running Gromacs in parallel with fftw
spoel at xray.bmc.uu.se
Thu May 26 21:52:43 CEST 2005
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,
> 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 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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