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From: Reuti (reuti_at_[hidden])
Date: 2007-09-14 06:18:41


Am 13.09.2007 um 23:29 schrieb Francesco Pietra:

> Is it possible to have two different compilations of openmpi on the
> same
> machine (dual-opterons, Debian Linux etch)?
> On that parallel computer sander.MPI (Amber9) and openmpi 1.2.3
> have both been
> compiled with Intel Fortran 9.1.036.
> Now, I wish to install DOCK6 on this machine and I am advised that
> it should be
> better compiled on GNU compilers. As to openmpi I could install the
> Debian
> package, which is GNU compiled. Are conflicts between the two
> installation
> foreseeable? Although I don't have experience with DOCK, I suspect
> that certain
> procedures with DOCK call sander.MPI into play.
> I rule out the alternative of compiling Amber9 with GNU compilers,
> which will
> run slower.

this is no problem. Instead of using any prebuilt package, compile
and install the two different versions of OMPI on your own, and use
two different locations for them, which you can achieve by e.g.:

./configure --prefix=/opt/my_location_a

and a different location of course for the other compilation. If you
now compile your application, be sure to get the correct one of mpicc
etc. in /opt/my_location_a/bin and also use this specific mpiexec
therein later on by adjusting the $PATH accordingly.

As we have only two different versions, we don't use the mentioned
"modules" package for now, but hardcode the appropriate PATH in the
jobscript for our queuing system.

--- Reuti