Thanks a lot for you help, Nick, I appreciate it.

The new code that you passed to me produces a compiler error, when I use 
exactly the same arch.make with which I compiled the previous version. I'm 
attaching my arch.make file. I'm also attaching "ttt" file where you can 
see the compiling error I found after typing "make". The problem occurs in 
m_pivot_methods, and apparently is related with using an interface name as 
an argument in a subroutine call. I checked that the routine 
m_pivot_methods is different in the previos siesta-4.1--736 version as 
compared to the actual version. The previous version gave no 
compiling problems.

So I could not test yet the new version on the gold dimer. I would 
appreciate again some help. Thanks in advance!

......................................................................

Some details about the exact version I was using yesterday, as given at 
the beginning of the output file (I forgot to provide this information in 
my previous mail):

Siesta Version: siesta-4.1--736
Architecture  : intel9-ict3
Compiler flags: mpiifort  -v -xW -mp -tpp7 -O3
PP flags      : -DFC_HAVE_ABORT
Libraries     : -L/opt/intel/ict/3.0/cmkl/9.0/lib/em64t -lmkl_scalapack 
-lmkl_blacs_intelmpi220 -lmkl_lapack -lmkl_em64t -lguide -lpthread -lrt 
-lsvml
PARALLEL version

Best wishes,

Andres Aguado


On Thu, 26 Jul 2018, Nick Papior wrote:

> Could you try the same calculation with this source:
>
> https://bazaar.launchpad.net/~siesta-
> maint/siesta/rel-4.1/tarball/947?start_revid=947
>
> In case the crash still occurs, could you please provide additional
> details as outlined here:
>
> https://answers.launchpad.net/siesta/+faq/2779
>
> -- 
> You received this bug notification because you are subscribed to the bug
> report.
> https://bugs.launchpad.net/bugs/1783785
>
> Title:
>  spin-polarized and spin-orbit calculations on a gold dimer crash
>
> Status in Siesta:
>  New
>
> Bug description:
>  Hi,
>
>  I am using siesta-4.1-b3 version. I am calculating the gold dimer as a
>  simple test of my pseudo and basis set. I have done all the main tests
>  using a non-polarized calculation as Au_2 is obviously non-polarized.
>  I found no problems at all. Then I wanted to see the effect of S-O
>  coupling, but I first tried a spin-polarized calculation just as a
>  sanity test. Both calculations (either spin-polarized or spin-orbit)
>  proceed apparently well and the SCF convergence is reached. Just after
>  that, when I guess the code prints out the final information (energy
>  decomposition, dipole moment, etc) the code crashes, both in parallel
>  and in serial (in serial I can read "Bus error"; in parallel not much
>  information).
>
>  I attach both the psf file with the pseudo and the fdf file below. I
>  have checked that the mistake is only in the "Spin" order. If you set
>  "Spin non-polarized" it works. If you just change this to "Spin
>  polarized" it crashes.
>
>  Any help will be appreciated. I'm not sure of this is a bug of a
>  compiling problem, but the code compiled without any problem. And the
>  spin-unpolarized calculation gives almost exactly the same result as
>  4.0.2 version, so it seems OK.
>
>  Thanks in advance
>
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>