I don't know whether the fact that the restart does not work with
reduce_io = .true. may be considered as a bug or as a feature.
In the second case we should warn the user about it in the documentation
On 03/26/2019 02:58 PM, Raphael Longuinhos Monteiro Lobato wrote:
Hi,
On 3/26/19 10:32 AM, Pietro Davide Delugas wrote:
sorry but your message is painfully impervious ...
Sorry ...
do I understand correctly that at the moment, the only issue is
that at restart ph fails when the reduce_io flag is set to true.
Is it right ?
Yes, because when the reduce_io is true, the code do not save the
bands and wfcs in the RAM, and the dfpt step ends with
Error in routine openfilq (1):
file acnl1.wfc not found
After recalculate the bands, in the part
The potential is recalculated from file :
scratch/_ph0/acnl1.save/charge-density
there is no:
Writing output data file acnl1.save/
As there is when the reduce io is false.
Best,
Pietro
On 03/26/2019 02:16 PM, Raphael Longuinhos Monteiro Lobato wrote:
Hi,
I just compiled the q-e-dev to try the changes from
https://gitlab.com/QEF/q-e/issues/102
It appears some things are missing (could be may fault). The scf
(wf_collect false, 2D) wrote the wfcs, xml and bands on scratch. The
ph0(reduce_io true, single-q out Gamma) created the phsave and save
in _ph0, and copied only charge.dat to _ph0/save; no wfcs, nor xml
in _ph0.In the phout, there is no "failed retrieving info from xml",
it found the bands in scratch/save and printed (reading from
/scratch/xml? as there is no xml in _ph0?) it is a 2D calc. It built
the pot from _ph0/save (the charge.dat is there) did the scf, but
forgot to write the wfcs from this scf (and apparently, did not
stored it on RAM) ... going on, the dfpt step could not find the
.wfc (is it a miss behave of the reduce io flag? previously, in a
single calculation with reduce io flag it did not happen). I
repeated the ph0 with the reduce io flag commented, and as results:
the wfc are in _ph0, the xml in _ph0/save, after the phx calls pwx
to calc the bands it wrote it, and the dfpt now finds the wfcs.
Best,
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