The ABINIT Users Mailing List ( CLOSED )

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

Dear Kevin,

It is very likely that the installation is successful !

Kevin Jorissen wrote:
> but there are tons of them.  Also, maybe less innocent : (Test_v3)
> 864
> <  RCP: (index,theta,phi)  17  0.15708587E+01  0.59666371E+00
>
> > RCP: (index,theta,phi)  17  0.15708587E+01  0.97413262E+00
>
> 867
> <  RCP: (index,theta,phi)  18  0.97413262E+00 -0.75460054E-04
>
> > RCP: (index,theta,phi)  18  0.59667247E+00 -0.11940436E-03
>
> 870
> <  RCP: (index,theta,phi)  19  0.15708634E+01  0.97412386E+00
>
> > RCP: (index,theta,phi)  19  0.15707919E+01  0.25447975E+01
>
> 873
> <  RCP: (index,theta,phi)  20  0.59666371E+00 -0.11109318E-03
>
> > RCP: (index,theta,phi)  20  0.97400121E+00  0.31415873E+01
>
> 885
> <  RCP: (index,theta,phi)  24  0.59666371E+00  0.15709074E+01
>
> > RCP: (index,theta,phi)  24  0.59667247E+00  0.15709157E+01

This is a very specific portability problem with the Bader utility.
The physical results are perfectly right, simply the ordering
of critical points vary from machine to machine !

This portability problem is described in the file
~ABINIT/Infos/known_problems.3.4.x
It is mentioned as problem 341 :

P341. (XG020720)
OTHER
MACHINE_DEPENDENT
Test_v3 #57 : the ordering of the critical points
in the Bader output can differ widely from machine
to machine. The final integration is correct, of course.



> I tried with the global FFLAGS set either to O0 (no optim.) and O3 (full
> optimization).  In both cases I get this kind of output (examples from O0).
>
> Would you consider such an installation to be succesful, or should I
> reinstall?  And if so, what do you recommend - newer compiler, other
> options?

Just have fun with ABINIT ...
Xavier