Comment 24 for bug 1783785

Dear Roberto and Nick,

I have found a new problem. It has not to do with the spin-orbit term so I
was not sure if it was better to open a new bug report, so please excuse
me if this was the case.

As you know, I managed to compile the trunk-723 in two of our clusters.
One of them (older) has the ifort 11.0 compiler version, and in those
machines the code compiles and runs perfectly. In the other (newer) we
have:

Compiler version: ifort (IFORT) 15.0.0 20140723

so in principle it should be "better". In this machine the code compiles
without problems but then always give the following error:

rdiag: Error in Cholesky factorisation
Stopping Program from Node: 0

just before starting the SCF cycle. I have tried with many different input
files and the problem occurs for all of them.

As I was surprised at first, I tried to compile the serial version with
the gfortran.make and intel.make files provided with the SIESTA
distribution. With the gfortran option the program runs without error, but
with intel.make the error is there! (so there seems to have no relation
with parallel libraries, etc.). In fact, I understand (correct me if I'm
wrong) that when using the intel.make as arch.make I am not using any
libraries other than those provided with SIESTA (libsiestaLAPACK and
libsiestaBLAS).

I am even more surprised now because I guess that these arch.make example
files are well tested, but there seems to be a problem with the 15.0.0
version of ifort.

I'm attaching an example of calculation (a Zn cluster, but it does not
matter, the problem is general) with the pseudo and the output file so
that you can see the versions of siesta, compiler, etc. and the error. I
can add that exactly the same code with the same input files runs
perfectly in the other machine with the 11.0 compiler. So please, any help
again?

Thanks a lot in advance.

Andres Aguado