[Q-e-developers] Runtime error in PW example for version 6.0

[Paolo Giannozzi]

I think I've fixed it now - Paolo

On Wed, Oct 19, 2016 at 9:39 PM, Stefano de Gironcoli <degironc at sissa.it>
wrote:

> I'm afraid this is not a bug but a feature...
> The problem is that the cell expands which would require a denser fft grid
> to fit the ecutrho sphere.
> The fft is not re-initialized hence the error.
>
> stefano
> (sent from my phone)
>
> > On 19 Oct 2016, at 21:16, Filippo Spiga <filippo.spiga at quantum-
> espresso.org> wrote:
> >
> > Hi David,
> >
> > have you try on a proper Linux box? What about using less MPI (4 rather
> than 8)?
> >
> >
> >> On 19 Oct 2016, at 19:00, David Strubbe <dstrubbe at ucmerced.edu> wrote:
> >> Hello QE developers,
> >>
> >> I would like to report a bug. I ran the PW and PH examples for the new
> version 6.0 using MPICH and gcc 6 on my Macbook and everything works except
> for this error:
> >>
> >> Examples/PW/vdwDF_example halts during the "final scf calculation at
> the relaxed structure" with
> >>     Error in routine ggen (2):
> >>     smooth g-vectors missing !
> >>
> >> More context if relevant:
> >>
> >> :info:test /opt/local/var/macports/build/_Users_dstrubbe_Software_
> MacPorts_macports-trunk_dports_science_quantum-espresso/quantum-espresso/
> work/qe-6.0/Examples/PW/vdwDF_example : starting
> >> :info:test
> >> :info:test This example shows how to use pw.x with vdw-DF functional.
> In the
> >> :info:test first part a cell relaxation of graphite will be calculated
> and
> >> :info:test then the energy of two water molecules far apart will be
> computed.
> >> :info:test Optionally, at the end, you can see how to set up a force
> relaxation
> >> :info:test of an Argon dimer, not activated by default in the
> distribution.
> >> :info:test
> >> :info:test   executables directory: /opt/local/var/macports/build/
> _Users_dstrubbe_Software_MacPorts_macports-trunk_dports_science_quantum-
> espresso/quantum-espresso/work/qe-6.0/bin
> >> :info:test   pseudo directory:      /opt/local/var/macports/build/
> _Users_dstrubbe_Software_MacPorts_macports-trunk_dports_science_quantum-
> espresso/quantum-espresso/work/qe-6.0/pseudo
> >> :info:test   temporary directory:   /opt/local/var/macports/build/
> _Users_dstrubbe_Software_MacPorts_macports-trunk_dports_science_quantum-
> espresso/quantum-espresso/work/qe-6.0/tempdir
> >> :info:test   checking that needed directories and files exist...
> >> :info:test Downloading C.pbe-rrkjus.UPF to
> /opt/local/var/macports/build/_Users_dstrubbe_Software_
> MacPorts_macports-trunk_dports_science_quantum-espresso/quantum-espresso/
> work/qe-6.0/pseudo...
> >> :info:test Downloading H.pbe-rrkjus.UPF to
> /opt/local/var/macports/build/_Users_dstrubbe_Software_
> MacPorts_macports-trunk_dports_science_quantum-espresso/quantum-espresso/work/qe-6.0/pseudo...
> done
> >> :info:test
> >> :info:test
> >> :info:test   WARNING: /opt/local/var/macports/build/
> _Users_dstrubbe_Software_MacPorts_macports-trunk_dports_science_quantum-
> espresso/quantum-espresso/work/qe-6.0/pseudo/vdW_kernel_table not
> existent or not readable
> >> :info:test   WARNING: a new table will be generated, this process will
> >> :info:test   WARNING: probably take about 20 mins (depending on your cpu
> >> :info:test   WARNING: power and configuration).
> >> :info:test
> >> :info:test   Generating vdW_kernel_table...done ! Table moved to
> /opt/local/var/macports/build/_Users_dstrubbe_Software_
> MacPorts_macports-trunk_dports_science_quantum-espresso/quantum-espresso/
> work/qe-6.0/pseudo
> >> :info:test  done
> >> :info:test
> >> :info:test   running pw.x as: mpiexec-mpich-mp -n 8
> /opt/local/var/macports/build/_Users_dstrubbe_Software_
> MacPorts_macports-trunk_dports_science_quantum-espresso/quantum-espresso/work/qe-6.0/bin/pw.x
> -nk 1 -nd 1 -nb 1 -nt 1
> >> :info:test
> >> :info:test   running the graphite cell relaxation...application called
> MPI_Abort(MPI_COMM_WORLD, 1) - process 3
> >> :info:test application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5
> >> :info:test Error condition encountered during test: exit status = 1
> >> :info:test Aborting
> >>
> >> FYI this is in the process of updating the macports package for QE.
> >
> > --
> > Filippo SPIGA
> > * Sent from my iPhone, sorry for typos *
> >
> > _______________________________________________
> > Q-e-developers mailing list
> > Q-e-developers at qe-forge.org
> > http://qe-forge.org/mailman/listinfo/q-e-developers
>
>
> _______________________________________________
> Q-e-developers mailing list
> Q-e-developers at qe-forge.org
> http://qe-forge.org/mailman/listinfo/q-e-developers
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20161024/ae2033e2/attachment.html>