Dear all,
After successfully running a phonon calculation restricted to the
first two irreducible representations and including Born effective
charges calculation I set a restart calculation aiming to timing
execution for continuing calculations on a grid. However the restart
calculation starts well, I am invariably having davcio errors, as
described below.
Here is the first ph.x input file, running of which went well up to
completion,
&inputph
tr2_ph=1.0d-16,
prefix='0gpa',
ldisp=.true.,
nq1=1, nq2=1, nq3=1,
lqdir=.true.,
recover=.true.,
low_directory_check=.true.,
start_irr=1,
last_irr=2,
outdir='/scratch/files/',
fildyn='0gpa.dyn.xml'
/
and here is the ph.x input file aiming to restart the calculation for
just the third irrep,
&inputph
tr2_ph=1.0d-16,
prefix='0gpa',
ldisp=.true.,
nq1=1, nq2=1, nq3=1,
lqdir=.true.,
recover=.true.,
low_directory_check=.true.,
start_irr=3,
last_irr=3,
outdir='/scratch/files/',
fildyn='0gpa.dyn.xml'
/
After a while, the code complains about reading .prd files (these
files are present in the scratch forlder, but their sizes is 0 kB).
This is an excerpt from the final part of the output file:
...
atom 132 O
Ex ( -2.70236 1.79240 -1.48478 )
Ey ( 1.35871 -1.59983 1.00027 )
Ez ( -1.63036 1.25886 -2.41541 )
Representation # 3 mode # 3
Self-consistent Calculation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (25):
error while reading from file "/scratch/files/_ph0/0gpa.prd82"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (25):
error while reading from file "/scratch/files/_ph0/0gpa.prd20"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
The calculation is being running with MPI-enabled ph.x and the error
occurs no matter the number of processes is different of it is the
same as in the previous ph.x run. Every test was executed with a
fresh and unique temporary directory, whose files where copied from
the scratch folder as left after the successful ph.x run for the two
first irreps. I am using the master branch of QE from
https://github.com/QEF/q-e. Tests performed with earlier versions of
QE-6.2 gave the same error.
I would be glad to hear any suggestion on how to proceed with the
ph.x restart calculation while avoiding these errors.
Best regards,
Claudio
--
*********************************************************************
Claudio A. Perottoni
Universidade de Caxias do Sul
Rua Francisco Getulio Vargas, 1130
95070-560 Caxias do Sul - RS - Brazil
http://www.researcherid.com/rid/B-8409-2008
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