[Pw_forum] PW is frozen

[TRINITE Virginie]

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 Trinité


-----Message d'origine-----
De : pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] De la part de Paolo Giannozzi
Envoyé : mardi 2 avril 2013 21:44
À : 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