[Pw_forum] Quantum ESPRESSO v.4.2 - Examples -results

[Madan Mithra. L. M]

Dear All,

Giving feed back of the test run of Quantum ESPRESSO v.4.2.
I compiled Quantum ESPRESSO v.4.2 in IBM 720 Cluster (XLF compiler, Linux, 64 bit, power5 processor), but when I ran the examples, a number of examples fail. I reduced the optimization level to -O0 and used the built- in lapack, Blas and FFTW routines, but there was no channge in the results - many of them failed dumping the core.

On another machine (Dell Cluster, multicore, intel ifort 11.1 64 bit, Linux) I ran my test that uses EXX (PBE0), it showed segmentation fault. Same error was found with IBM XLF compiler too, on another machine when the EXX was tried. In all case both the built-in libraries as well as the architecture specific libraries were tried with no success. No code optimization was enabled.

Here is the list of errors from the code compiled in IBM

02 :: running the phonon calculation at X for Si...Error condition
      encountered during test: exit status = 139 (CORE Dump)

06 :: running the phonon calculation ...Error condition encountered

07 :: running the el-ph calculation...Error condition encountered (CORE Dump)

09 :: running normal mode calculation for CH4...Error condition encountered (CORE Dump)

14 :: running the phonon calculation for Si at Gamma...Error condition encountered (CORE Dump)

15 :: running the response calculation...Error condition encountered (CORE Dump)

22 :: running the phonon calculation for Pt with spin-orbit coupling...Error condition (CORE Dump)

24 :: running ph.x at Gamma for Pt with gga-pbe and spin-orbit coupling...Error condition (CORE Dump)

32 :: running the phonon calculation for C at Gamma...Error condition encountered (CORE Dump)

33 :: running the dynamic polarizability calculation ...Error condition encountered (CORE Dump)

35 :: running ph.x at Gamma for Si with gga-pbe and spin-orbit coupling...Error condition (CORE Dump)


- Madan

                         Madan Mithra .L.M
                         Senior Research Fellow
                         Dept.of Physics
                         Indian Institute of Science
                         Bangalore - 560 012
                         INDIA
                         .........................................
                         e-mail : mit at physics.iisc.ernet.in
                                : snd2mra at yahoo.com
                         Phone  : 91-80-22932313    (Lab)
                         FAX    : (080) 360 2602
                         .........................................

--- On Wed, 5/12/10, Paolo Giannozzi <giannozz at democritos.it> wrote:

> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: [Pw_users] Quantum ESPRESSO v.4.2
> To: "pw_users" <pw_users at pwscf.org>, "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Wednesday, May 12, 2010, 3:17 PM
> Version 4.2 of the Quantum ESPRESSO
> distribution is available for
> download from the website http://www.quantum-espresso.org . This
> release contains the following improvements over previous
> versions:
>
>     * HSE exchange-correlation functionals
> (courtesy of Hannu-Pekka 
> Komsa)
>     * New package GWW for GW calculations with
> Wannier functions
>       (courtesy of Geoffrey Stenuit and
> Paolo Umari)
>     * Grid parallelization for the phonon code
>     * Improved mixed openMP-MPI parallelization
>     * Martyna-Tuckerman algorithm for isolated
> systems
>
> plus other minor improvements and bug fixes (see file
> Doc/release-
> notes).
>
> Everybody who is using the Quantum-ESPRESSO distribution is
> encouraged
> to upgrade and to report problems to the mailing list.
>
> The Quantum ESPRESSO group
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy