[gmx-users] install Gromacs with MPI?

Wu Xun wxun2000 at yahoo.com
Wed Feb 11 02:03:01 CET 2004

 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

setenv CPPFLAGS "-I/usr/local/vmi/mpich/include

setenv LIBS "-lmpich -lvmi -ldl -lpthread"
setenv CC gcc
setenv MPICC gcc
./configure --enable-mpi

The configure output gives 
"error: Cannot find any single precision sfftw.h or

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. 


Do you Yahoo!?
Yahoo! Finance: Get your refund fast by filing online.

More information about the gromacs.org_gmx-users mailing list