Dear all
I have investigated a lot of configurations concerning this problem: changing
the library fftw3 blas and lapack, changing the version of espresso , compiling
on a node and not on the master, changing the optimization level from -O3 to
-O2 (I have no -x flags by default)....
The problem change or disappear for a particular input file, but I have not
found a stable situation where I can run all the tests of PW without error with
an increasing number of processors (say until 8 processors).
The more common error is pw frozen, with no output (difficult to debug).
With the tests of PW, the berry calculation is usually the first one to fail
with message like that:
Frome addusden_r :error # 1
Expected 44.000000, found 44.44233857: wrong charge, increase ecutrho
Finally I think that either my machine has a very nasty problem or
the problem can come from the compiler (I use ifort 12.1.3).
It is not the first time that I have problem with the compiler, so I wonder
which version of ifort can I use without problem?
Usually I also use the mkl, but I recompile fftw3 and openmpi with ifort. Is it
the more stable way to do?
Thanks in advance for your response
Virginie Trinit?
-----Message d'origine-----
De?: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la
part de Paolo Giannozzi
Envoy??: mardi 2 avril 2013 21:44
??: PWSCF Forum
Objet?: Re: [Pw_forum] PW is frozen
On Fri, 2013-03-29 at 10:38 +0100, TRINITE Virginie wrote:
> I find a very strange behavior of pw.x: It run endlessly without
> output anything and with no error, and I have finally to kill it
>
> This behavior appears by using 6 processors for Iron calculation
your input works for me on 6 processors (more exactly, 6 processes on 2
processors), with slightly different pseudopotentials. V.5.0 may run into
strange problems on some machines with k-point parallelization (details in the
Doc/release-notes file).
If this is not your case, it is hard to say what the problem can be without the
possibility to make a few tests and to see what is really happening and under
which exact conditions. Apart from trying a more recent version, you might
consider a poor-man (or poor-woman) debugging by inserting print statements in
the main program until you figure out where it hangs
Paolo
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle
Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
