[gmx-users] Running Gromacs in parallel with fftw
janezhenlin at gmail.com
Thu May 26 21:35:50 CEST 2005
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
Can anyone tell me why?
Thank you very much!
/ Jane Zhen Lin
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