The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Javier Lopez wrote:
> Thanks for the advice. Just two questions:
> i)Is the problem related to the use of the -xW flag? Ie, is the problem 
> still present with only sse-1 optmizations, -xK? 

With IFCv7.0, I have tested different options (though not the -xK),
but only -O0 gives automatically no problem. -O1 is equivalent
to -O3, according to the manual, and its use is problematic for
several directories (including those found by Michel Cote, but
not restricted to them, for cases beyond ground-state, or
including spin-orbit).

This is my main
> concern, since I've used IFC7.1 with -O3 -xK to compile abinit for some 
> AthlonMP dual machines. (If you haven't tested it, maybe I can if you 
> send me the .in and other necessary files)

I haven't tested IFCv7.1, that might be free of any problem ...

All the tests are present in the ABINIT package (Test_fast, Test_v1, Test_v2,
Test_v3, Test_v4). Problems were seen
with Test_v3#04 (and some other response functions tests),
as well as Test_v3#84 (and some other spin-orbit test cases).
More important : the features causing the problems were correct FORTRAN 
construct,
present in numerous places in the code. So, even if one can obtain
both sufficient speed and the correct execution of ABINIT for all
built-in test case of the
ABINIT package with non-optimized compiler options for selected directories,
such constructs are present in practically all directories, and thus
potentially harmfull !

> ii)Which version of the IFC is used to compile the binaries distributed 
> at abinit.org?

Most were IFCv5.0 using, some IFCv6.0, but in both case
corresponding ABINIT binaries were extensively tested and worked properly.

Good continuation,
Xavier