The ABINIT Users Mailing List ( CLOSED )

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

Hi,

For me the problem on tests
v4:t04-08
and v4:t88
is only at the line where the "Total DC energy in eV" is printed. Do
you have other differences ?
For my case, I get some output like:
<   >Total DC energy in eV        = ^N*w(c)<9a>÷yÀ
>   >Total DC energy in eV        = -4.15475259271129E+02
But I was incorrect when reporting my trick. The line 279 must be
changed by something like:
  if (optdc==2) write(message, '(a)') ch10
or    if (optdc==2) write(message, '(a)') "   "
With this mod, the printed number is correct but the line is obvously
changed : so the report keep saying the test is not OK yet PAW users
will be able to read the energy in a much more human friendly way :-)

regards

PMA

On 4/6/07, Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp> wrote:
> Dear all,
>
> Please let me correct something. After rebooting,
> some tests passed successfully. (v4:86,87, 92,93,94)
> I suspect  hardware problems with my Mac(G5),
> e.g. memory...
> Still, the situation remains the same with v4:t04-08
> and v4:t88 .
>
> Cheers,
> Masayoshi
>
> On 2007/04/05, at 20:49, Masayoshi Mikami wrote:
>
> > Salut !
> >
> > Please let me have a similar report with MacOSX(Tiger, 10.4.9)
> > and gfortran (version 4.3.0 20061223 (experimental)).
> >
> > v1-v3 : no fatal problems
> > v4: t04-t08, the same problem with the printout of
> > "the total DC energy", even after the remedy by Pierre-Matthieu.
> > v4:t86, t87 ... sudden death (NB: no problems with v.5.3.3 !)
> > v4:t88, the big numerical difference
> > v4: t92, sudden death, t93 many NaN, t94 sudden death
> > (NB: no problems of v4:t92-94 with v.5.3.3 on the same Mac,
> >  interestingly ...)
> > v5: t08, 09; the same problem with the DC total energy...
> >
> > So something seemed to happen between v.5.3.3 and v.5.3.4 ...
> > at least for the MacOSX/gfortran.
> > (I did not try with MacOSX/XLF8.1. How was the results ?)
> >
> > Cheers,
> > Masayoshi
> >
> > On 2007/04/05, at 18:20, Anglade Pierre-Matthieu wrote:
> >
> >> 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
> >>
> >
> >


--
Pierre-Matthieu Anglade