The ABINIT Users Mailing List ( CLOSED )

[Paul Fons <paul-fons@aist.go.jp>]

Just for reference on the (4 core Xeon) Mac Pro machine using the latest beta of the intel compiler 10.0.01, there are only three errors v3:97 (0.0008 vs tol. of 0.00, v2:95 (within 1.5 of tolerance), v5:9 (0.00012 vs 0.00 tol).  More details if requested.  All of the programs were compiled in 64 bit mode.

Paul Fons

Dr. Paul Fons

Nano-Optics Reseach Team

Team Leader

National Institute for Advanced Industrial Science & Technology

METI

Center for Applied Near-Field Optics Research (CANFOR)

AIST Central 4, Higashi 1-1-1

Tsukuba, Ibaraki JAPAN 305-8568

tel. +81-298-61-5636

fax. +81-298-61-2939

email: paul-fons@aist.go.jp

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On Apr 6, 2007, at 9:58 AM, Masayoshi Mikami 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