[gmx-users] Running Gromacs in parallel with fftw

[Lin Zhen]

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.

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!

-- 
Best Regards!
/ Jane Zhen Lin