AMBER Archive (2007)

Subject: RE: AMBER: Compiling openmpi/icc/icpc

From: Francesco Pietra (chiendarret_at_yahoo.com)
Date: Sat Jun 09 2007 - 01:04:45 CDT

Ross:

Thanks. Yes, I plan to use already installed Intel
Fortran V 9.1.036 and C++ 9.1.042 for both Amber and
MPI (instead of the GNU compilers I have on Linux
Debian amd64 etch).

Actually, that Intel Fortran already provides runtime
to a QM code (NWChem 5.0, which, on my machine, does
not depend on MPI for parallelization) installed on
that dual-core opterons machine:

francesco_at_deb64:~$ locate libimf.so
/opt/intel/fce/9.1.036/lib/libimf.so
/opt/intel/cce/9.1.042/lib/libimf.so
francesco_at_deb64: ~$

Should that be taken into account, or could that give
rise to any problem, with the Amber9/openMPI
compilations?

cheers
francesco

--- Ross Walker <ross_at_rosswalker.co.uk> wrote:

> Hi Francesco,
>
> The issue is that to avoid problems at the linking
> stage of the compilation
> you should make sure you use the same make and
> version of the compilers that
> you use to compile amber to compile the mpi
> implementation. Strictly it only
> needs to be the same version of the fortran compiler
> since none of Amber's c
> or c++ code uses MPI, only the Fortran code.
> However, you are opening
> yourself up for problems doing the actual openMPI
> compilation if you try to
> mix c,c++ and fortran compilers from different
> vendors.
>
> I hope this helps,
> Good luck
> Ross
>
> /\
> \/
> |\oss Walker
>
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | EMail:-
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>
> > -----Original Message-----
> > From: owner-amber_at_scripps.edu
> > [mailto:owner-amber_at_scripps.edu] On Behalf Of
> Francesco Pietra
> > Sent: Friday, June 08, 2007 10:27
> > To: Amber
> > Subject: AMBER: Compiling openmpi/icc/icpc
> >
> > Why both icc and icpc drivers should be set to
> compile
> > openmpi (p. 8 manual)?
> >
> > Does this apply to the Intel C++ Compiler for
> Linux
> > Version 9.1.042 and openmpi Version 1.2.1 ?
> >
> > I am just planning, having such compiler and
> openmpi,
> > while waiting the amber9 CD.
> >
> > Thanks
> >
> > francesco pietra
> >
> >
> >
> >
>
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