[gmx-users] install Gromacs with MPI?

[Wu Xun]

 From the FAQ I found some info about how to install
gromacs with MPI, but it seems not able to find the
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 or
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 either.


Therefore, I believe that the way I setup the flags
was wrong.  Could anyone tell me how to setup multiple
libraries for the same flag? I am using C shell. 

Thanks,
Weihua

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