[gmx-users] install Gromacs with MPI?
wxun2000 at yahoo.com
Wed Feb 11 20:46:01 CET 2004
Thanks David. I re-compiled fftw and now it works.
It's great to have such a mailing list!
--- David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> On Wed, 2004-02-11 at 17:16, Wu Xun wrote:
> > Thanks Choon-Peng, David and Erik.
> > I changed the fftw to the directory containing MPI
> > version and compile, it still doesn't work, saying
> > that sfftw.h and fftw.h can't be found.
> you only have double precision fftw apparently. ask
> your sysadmin to
> install single precision as well, or do it yourself,
> or install gromacs
> in double precision with --disable-float
> > setenv LDFLAGS "-L/usr/local/vmi/mpich/lib/gcc
> > -L/usr/apps/math/fftw/fftw-2.1.5/mpi"
> > setenv CPPFLAGS "-I/usr/local/vmi/mpich/include
> > -I/usr/apps/math/fftw/fftw-2.1.5/mpi"
> > ./configure --enable-mpi --prefix=where/I/want".
> > Shouldn't the script be looking for "sfftw_mpi.h"
> > instead of "sfftw.h"? otherwise I have to find
> > way to ask it to look for "sfftw_mpi.h".
> > Thanks,
> > Weihua
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