Dear Virginie, to spot where the problem is you might want to start from the bottom instead of starting from the top. I think almost all the examples provided in the QE distribution can run in serial on a decent workstation. If I were you I will try these options first
1) GNU compilers in serial, without external libraries (editing make.sys and replacing -O2 or -O3 with -O0) $env FC=gfortran F90=gfortran CC=gcc ./configure --disable-parallel --disable-openmp --with-internal-blas --with-internal-lapack 2) Intel compilers in serial, without external libraries (editing make.sys and replacing -O2 or -O3 with -O0) env FC=ifort F90= ifort CC=icc ./configure --disable-parallel --disable-openmp --with-internal-blas --with-internal-lapack 3) Intel compilers in serial, with MKL (editing make.sys and replacing -O2 or -O3 with -O0) env FC=ifort F90= ifort CC=icc ./configure --disable-parallel --disable-openmp and then try switching in parallel?. F On Apr 15, 2013, at 3:50 PM, TRINITE Virginie <virginie.trinite at thalesgroup.com> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Mr. Filippo SPIGA, M.Sc. http://filippospiga.me ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130415/a1bc8d8b/attachment.html
