The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

Hello everyone,

I've put up the latest abinit binaries on my website. They were compiled 
with g95 (24th Oct 06) and gfortran 4.3.0.

Gfortran binaries should run faster because they were compiled with 
ACML. Previously I had reported a problem in the forum about the timein 
routine which caused the executable to loop for a large amount of time.
I managed to surpass this by forcing the scripts (in a rather inelegant 
way to put it mildly) to compile cclock instead of etime. Since I'm not 
a programmer perhaps the development team could make this happen in a 
neat and tidy fashion for mingw builds. G95 binaries don't hang with the 
timein routine but using cclock instead wouldn't hurt them I imagine.

About the tests. Both gfortran and g95 fail with v1/Test 69 because of 
the well known fault in newsp:

 rwwf : BUG -
  Reading option of rwwf. One should have npw=npw1
  However, npw=  920, and npw1=*****.

Some minor discrepancies are present in other tests but no error 
messages. I decided not to include the pgf binaries because they fail 
most tests.

You can download these builds at 
http://cqb.fc.ul.pt/intheochem/nuno/data/abinit-5.2.3.zip
They should be usable in Windows 2000/XP/2003/Vista.


--
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
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