[gmx-users] install Gromacs with MPI?
wxun2000 at yahoo.com
Wed Feb 11 17:17:01 CET 2004
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.
setenv LDFLAGS "-L/usr/local/vmi/mpich/lib/gcc
setenv CPPFLAGS "-I/usr/local/vmi/mpich/include
./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 some
way to ask it to look for "sfftw_mpi.h".
--- Chng Choon Peng <cpchng at bii.a-star.edu.sg> wrote:
> Hi Weihua,
> What you did is correct. This is puzzling...
> But sfftw.h is for the sequential version.
> You should be using the FFTw include and library
> files for
> the parallel compilation.
> Can we have your Gromacs "./configure" options?
> Maybe you would like to find some simple programs
> that calls the FFTw
> libraries to see how to compile a code to use the
> I have some if you wish to try them.
> On 2/11/04 9:02 AM, "Wu Xun" <wxun2000 at yahoo.com>
> > From the FAQ I found some info about how to
> > gromacs with MPI, but it seems not able to find
> > fftw files. Here is the commands I used:
> > setenv LDFLAGS "-L/usr/local/vmi/mpich/lib/gcc
> > -L/usr/apps/math/fftw/fftw-2.1.5/icc7/lib"
> > setenv CPPFLAGS "-I/usr/local/vmi/mpich/include
> > -I/usr/apps/math/fftw/fftw-2.1.5/icc7/include"
> > setenv LIBS "-lmpich -lvmi -ldl -lpthread"
> > setenv CC gcc
> > setenv MPICC gcc
> > ./configure --enable-mpi
> > --prefix=/u/ncsa/weihua/Gromacs/gromacs_mpi
> > The configure output gives
> > "error: Cannot find any single precision sfftw.h
> > fftw.h".
> > The above directories does contain the sfftw.h and
> > fftw.h files. I also tried the directories with
> > sfftw_mpi.h and fftw_mpi.h and they don't work
> > Therefore, I believe that the way I setup the
> > was wrong. Could anyone tell me how to setup
> > libraries for the same flag? I am using C shell.
> > Thanks,
> > Weihua
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