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Re: [abinit-forum] Problem running ABINIT on Altix

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Problem running ABINIT on Altix
Date: Mon, 2 Apr 2007 11:14:58 +0200
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Hi,
There is a lot of people using SGI / altix with abinit and it seems
they do not encounter this kind of problem. It may be
1) a bug of the compiler -> try a newer version or an open compiler
2) a bug in the build system -> try the latest version of Abinit. Yann
makes a lot of work on this
3) a bug in abinit. -> idem try the latest

You also have a very convenient testing system with abinit. After
compiling just do the following:
cd tests
make tests_min
`your favorite editor` */*/report
(this will tell you wich test succeeded and which fails.)
`your favorite editor` */*/fldiff*
(this will tell you for each test what went wrong or not)
regards
PMA

On 3/29/07, dekoning@ifi.unicamp.br <dekoning@ifi.unicamp.br> wrote:

I just compiled ABINIT version 5.3.3 on an Altix system, based on the Intel Itanium 2 processor
using the Intel Fortran Compiler, version 9.0. I did not use any special flags, just running
"./configure" and "make". It produced the executables (serial version to
begin with) and then I ran the test run #1 from the Tutorial
(http://www.abinit.org/Infos_v5.2/tutorial/lesson_1.html). It runs OK and completes the job
within a second or so. Then, as suggested in the tutorial, I compared the output file t11.out to
that in the Refs directory. There should not be any large differences, but to my surprise there
are in fact very large differences between the two results. For instance, the converged total
energy of my run (9th iteration) is -0.32750890496212 Hartree, while the reference result (6
iterations) is -1.1037224213136 Hartree. One thing that I noticed is that there are 22 warnings
in my log file. They all read:

cgwf : WARNING: New trial energy at line is higher than former.

This seems to be something related to the conjugate-gradient minimization.

To check I also built the same code on my own P4 Linux box using the same compiler, also running
only "./configure" and "make". For this machine there is no problem, and
test run #1 gives the same results as the reference file in the directory /Refs.

Any idea what the problem on the Altix system might be?

--
Pierre-Matthieu Anglade

Re: [abinit-forum] Problem running ABINIT on Altix, Anglade Pierre-Matthieu, 04/02/2007