<div dir="ltr"><div>I think I've fixed it now - Paolo<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Oct 19, 2016 at 9:39 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I'm afraid this is not a bug but a feature...<br>
The problem is that the cell expands which would require a denser fft grid to fit the ecutrho sphere.<br>
The fft is not re-initialized hence the error.<br>
<br>
stefano<br>
(sent from my phone)<br>
<div class="HOEnZb"><div class="h5"><br>
> On 19 Oct 2016, at 21:16, Filippo Spiga <<a href="mailto:filippo.spiga@quantum-espresso.org">filippo.spiga@quantum-<wbr>espresso.org</a>> wrote:<br>
><br>
> Hi David,<br>
><br>
> have you try on a proper Linux box? What about using less MPI (4 rather than 8)?<br>
><br>
><br>
>> On 19 Oct 2016, at 19:00, David Strubbe <<a href="mailto:dstrubbe@ucmerced.edu">dstrubbe@ucmerced.edu</a>> wrote:<br>
>> Hello QE developers,<br>
>><br>
>> 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:<br>
>><br>
>> Examples/PW/vdwDF_example halts during the "final scf calculation at the relaxed structure" with<br>
>> Error in routine ggen (2):<br>
>> smooth g-vectors missing !<br>
>><br>
>> More context if relevant:<br>
>><br>
>> :info:test /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/Examples/PW/vdwDF_<wbr>example : starting<br>
>> :info:test<br>
>> :info:test This example shows how to use pw.x with vdw-DF functional. In the<br>
>> :info:test first part a cell relaxation of graphite will be calculated and<br>
>> :info:test then the energy of two water molecules far apart will be computed.<br>
>> :info:test Optionally, at the end, you can see how to set up a force relaxation<br>
>> :info:test of an Argon dimer, not activated by default in the distribution.<br>
>> :info:test<br>
>> :info:test executables directory: /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/bin<br>
>> :info:test pseudo directory: /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/pseudo<br>
>> :info:test temporary directory: /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/tempdir<br>
>> :info:test checking that needed directories and files exist...<br>
>> :info:test Downloading C.pbe-rrkjus.UPF to /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/pseudo...<br>
>> :info:test Downloading H.pbe-rrkjus.UPF to /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/pseudo... done<br>
>> :info:test<br>
>> :info:test<br>
>> :info:test WARNING: /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/pseudo/vdW_kernel_<wbr>table not existent or not readable<br>
>> :info:test WARNING: a new table will be generated, this process will<br>
>> :info:test WARNING: probably take about 20 mins (depending on your cpu<br>
>> :info:test WARNING: power and configuration).<br>
>> :info:test<br>
>> :info:test Generating vdW_kernel_table...done ! Table moved to /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/pseudo<br>
>> :info:test done<br>
>> :info:test<br>
>> :info:test running pw.x as: mpiexec-mpich-mp -n 8 /opt/local/var/macports/build/<wbr>_Users_dstrubbe_Software_<wbr>MacPorts_macports-trunk_<wbr>dports_science_quantum-<wbr>espresso/quantum-espresso/<wbr>work/qe-6.0/bin/pw.x -nk 1 -nd 1 -nb 1 -nt 1<br>
>> :info:test<br>
>> :info:test running the graphite cell relaxation...application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3<br>
>> :info:test application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5<br>
>> :info:test Error condition encountered during test: exit status = 1<br>
>> :info:test Aborting<br>
>><br>
>> FYI this is in the process of updating the macports package for QE.<br>
><br>
> --<br>
> Filippo SPIGA<br>
> * Sent from my iPhone, sorry for typos *<br>
><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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