The ABINIT Users Mailing List ( CLOSED )

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

PGF 6.0.8 had been the latest 32-bit Windows release until very recently 
Portland decided to release version 6.2.4 which had support for 32-bit 
Windows platforms. This latest compiler was buggy and some changes were 
introduced to make the compiler compatible with the Microsoft Visual 
Fortran/.NET environment without taking away the unix scripting 
utilities that allows easy cross-platform compiling. This caused some 
delays in releasing a full proof compiler. Early this month they 
released version 6.2.5 which seems pretty stable and compiles abinit 
5.2.3 pretty well.

From the demo I've downloaded I'm happy to say the improvement is quite 
promising. Some tweaking was necessary, for instance -lnumeric now 
searches for libnumeric.lib (.lib is the default extension for static 
libraries in Microsoft Visual Fortran) so either you can make a copy of 
libnumeric.a onto libnumeric.lib or you can change the compiler scripts 
(which I wouldn't dare complicated as they are) to search for 
PATH/libnumeric.a at link time.

Tests_v1 all succeeded or passed successfully. Tests_v2 have large 
absolute errors in cases 15 and 21, nothing gfortran or g95 binaries 
haven't done before either. I used ACML as a linear algebra library and 
-Msave -Munix cards as a precaution but I'm not sure if they are 
indispensable.

I've updated the binaries at my 
site(http://cqb.fc.ul.pt/intheochem/nuno/data/abinit-5.2.3.zip). Feel 
free to test them at your leisure and perform systematic timing 
comparisons between pgf and gfortran binaries. They both have ACML and 
-O3/SSE optimisations so it's really down to the compiler as to which is 
fastest in Windows.
Any processor with SSE capability should run these binaries 
successfully. All should run in Win2000/XP/2003/Vista

Thank you all on the forum for your kind words of encouragement for my 
efforts.

--
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
--