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

[Stefano de Gironcoli]

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