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

[David Strubbe]

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.

-- 
David Strubbe
Assistant Professor of Physics
University of California, Merced
Office: COB1 333
Phone: +1-209-228-4481
http://faculty.ucmerced.edu/dstrubbe
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