The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi guys,

For me, under linux (fc6 on x86_64 nocona and core duo), with gfortran
(4.2.0 20070110 and 4.2.0 20070317) the tests results for abinit 5.3.4
is as follows:
V1: OK
V2: OK
V3:
- t19 gives a large discrepancy on an unconverged SCF cycle. This is
a very old problem and maybe a bug.
-  t83 has too many differents line but is in fact perfectly OK
V4:
T06, t07, t08, have a problem at printing the Total DC energy in eV.
This is a bug. It is easily solved by  changing in 15comon/prtene.F90
line 279 from:
if (optdc==2) message=""
to
if (optdc==2) message="   "
or by removing this line.
The "" is misunterpeted by gfortran and causes a bug that appears only
for this compiler (we may think the bug is in fact a gfortran bug). It
hought I had commited a fix for that. Apparently this was not the
case.

t88: This is a real abinit/gfortran bug for GW self consistent. It is
known since v5.3.2 (at least) and matteo giantomassi is investigating
the case.

V5:
t08: same PAW problem as v4 t06-08

So, unless you are conducting self-consistent GW calculations gfortran
compiled (latest gfortran 4.2 I mean) is safe with abinit 5.3.4.
What is the version o gfortran you use Nuno ? I
reagards

PMA

On 4/4/07, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
> HI,
>
> Those tests are (mostly v3, v4) PAW and GW tests. They undergoes
> problem with gfortran before the final merges. Yet I was thinking most
> of the problems with gfortran were fixed during 5.3.2-> 5.3.3. and
> then fixed better again in the 5.3.3 -> 5.3.4 by Marc and Matteo. I
> haven't already checked what's up with 5.3.4.+gfortran.
> I'll tell you tomorrow.
>
> regards
>
> PMA
>
> On 4/4/07, Nuno A. G. Bandeira <nuno.bandeira@ist.utl.pt> wrote:
> > gay@sfu.ca wrote:
> > > I found recent versions of gfortran gave big errors on
> > > tests v2, 61-66, which did not happen with earlier (Oct 06)
> > > versions of gfortran. Do you find this?
> > >
> > Yes I do ! v2-21,58,61-66 have a failure report. Also v3-30,31,57 and 97
> > fail and so too do v4-8,57,84-88 and v5-63.
> > Does anyone on the development team see a pattern or are these tests
> > totally unrelated ?
> >
> > I had noticed this with previous editions of abinit but since they
> > weren't so many compared to the full range of tests I didn't  pay too
> > much attention.
> >
> > It has also been my experience that g95 makes pretty good binaries but
> > they are painfully slow and the people at AMD have yet to make a g95
> > compiled ACML for Windows. The one I use is a special hack of a g77
> > binary libacml to become usable with gfortran. ACML makes it run much
> > faster. The benchmark tests are run from an x86-64 platform and my
> > humble pentium 4 can beat the timings for most of them.
> >
> > pgf90 is comparable in performance to gfortran+acml.
> >
> > --
> > Nuno A. G. Bandeira, AMRSC
> > Graduate researcher and molecular sculptor
> > Inorganic and Theoretical Chemistry Group,
> > Faculty of Science
> > University of Lisbon - C8 building, Campo Grande,
> > 1749-016 Lisbon,Portugal
> > http://cqb.fc.ul.pt/intheochem/nuno.html
> > Doctoral student @ IST,Lisbon
> > --
> >
> >
>
>
> --
> Pierre-Matthieu Anglade


--
Pierre-Matthieu Anglade