[gmx-users] gromacs under sunMPI

cpchng at bii.a-star.edu.sg cpchng at bii.a-star.edu.sg
Sat Aug 23 04:12:00 CEST 2003

Hi Vishal,

   I also had problems compiling Gromacs on Solaris cluster, using SUN MPI.
With the help of Chris (sorry, forgot his last name) from this user group,
I managed to get it working. However, the error I got was about C compiler
not being able to create executables.
Anyway, in addition to what Erik said, you may wish to try the following:

First, compile w/o MPI and install the binaries.

For MPI version of mdrun: (assuming SUN MPI is in /opt/SUNWhpc/ and fftw
libraries is /usr/local/include.)

export CPPFLAGS="-I/opt/SUNWhpc/include -I/usr/local/include"
export CFLAGS="-fast -xtarget=ultra3 -xarch=v8plusb -xvector"
export LDFLAGS="-fast -xtarget=ultra3 -xarch=v8plusb -xvector
-L/opt/SUNWhpc/lib -R/opt/SUNWhpc/lib -L/usr/local/lib -R/usr/local/lib"
export LIBS="-lmpi -lmopt"
export MPICC=mpcc
(else will complain that mpicc does not compile)

./configure --prefix=/usr/local/gromacs --enable-shared
--enable-mpi --disable-float

(See that dfftw has been used.)

make mdrun (rest of tools not affected by MPI)
make install-mdrun

Hope this works for you.

Research Associate
Bioinformatics Institute, Singapore

> gmx-users:
> Hi
> I am problem with the configuration of gromacs under Sun MPI on sun
> solaris cluster. The error I am getting is as follow:
> checking for mpicc... no
> checking for mpcc... mpcc
> checking whether the MPI cc command works... configure: error: Cannot
> compile and link MPI code with mpcc Any Help
> Regards
> Vishal
> IIT Chicago
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