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Subject: Re: [OMPI users] recompiling 1.3.1 with intels
From: Gus Correa (gus_at_[hidden])
Date: 2009-04-08 12:10:18

Hi Francesco, list

As Jeff suggested, the problem is not likely to be on the
Intel compilers or on OpenMPI.
I would guess it is the way information is being passed to the Amber
configuration script that may be the cause.
I am not familiar to Amber (we don't do computational Chemistry here),
so it is hard to tell.

Maybe if you send some information on how you configure Amber
A) Amber's configure command line,
B) output of Amber's configure --help , and
C) the error messages Amber returned, etc.

Also, have you tried the Amber mailing list (if it exists)?
They should know more about Amber than we do.

Two things that I found weird about your Amber configuration
command (on an old posting) were:
1) that you didn't tell it where
your openmpi was installed (no path), and
2) that you gave it the Intel compiler name (ifort),
whereas I would guess the OpenMPI wrapper
(mpif90 or mpif90, maybe with a full path)
would be perhaps a better choice.
Ifort doesn't know anything about your OpenMPI
libraries and include files, whereas the OpenMPI
mpif90/mpif77 know everything.

PS - As for Intel compilers, I would stick to release 10.
I tried to install release 11 two weeks ago.
They changed something in the installation script that
broke the installation procedure,
would not allow me to choose the install directory,
modified their directory structure names, etc.
The net result was that I couldn't install, lest test it.

I hope this helps.
Gus Correa
Gustavo Correa
Lamont-Doherty Earth Observatory - Columbia University
Palisades, NY, 10964-8000 - USA

Jeff Squyres wrote:
> On Apr 8, 2009, at 5:08 AM, Francesco Pietra wrote:
>> As I was unable to compile the parallel code Amber10 with openmpi
>> 1.3.1 (fully tested) and intel compilers and mkl version 10 on debian
>> amd64 lenny, I'll try with the intels version 11. If it does not work
>> in my hands, I'll move to gnu compilers.
>> Question: to recompile openmpi 1.3.1. on intels 11 should I first do
>> anything on openmpi which was compiled with intels 10?
> I test Intel v10 compilers frequently; they work fine with Open MPI.
> As far as we know, Intel v11 compilers work fine with Open MPI as well.