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<div>Hi,<br>
I am using QE 5.0.0 and am trying to do phonon calculations
on the naphthalene crystal with the nimage option. I
encounter two different problems:<br>
<br>
1) When I use a k-point grid of 2x3x2 for the scf
calculation I run the following commands:<br>
<br>
aprun -n 192 pw.x -nimage 1 -npool 8 < <a
href="http://scf.in">scf.in</a> > scf.out<br>
aprun -n 1728 ph.x -nimage 9 -npool 8 < phG.in >
phG.out<br>
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aprun -n 192 ph.x -nimage 1 -npool 8 < phGc.in >
phGc.out<br>
<br>
phGc.in is the same file as phG.in with the additional parameter
recover=.true.<br>
Looking at the output files (phG.out and out.[1-8]_0),
everything seems fine. When I run the second phonon calculation
to finish up, it ony recognizes that the first 11 modes have
been done (they are in phG.out), but states for the other irreps
"to be done". It then starts calculating the modes starting with
representation 12 but then crashes with a davcio error.
Apparently the davcio error could be related to a lot of things.
But why doesn't ph.x recognize that all the irreps have already
been calculated?<br>
<br>
2) Using a k-point grid of 3x4x3 for the scf calculation I run
the same commands but use -npool 19 and 456 and 4104 cores
respectively. This time the calculation already crashes during
the first phonon calculation, just a few seconds after the first
image is done (representations 1-11). It spits out lots of
errors like:<br>
<br>
PGFIO-F-204/CLOSE/unit=20/illegal use of a read-only file.<br>
File name = ./naph_crys.wfc6 unformatted, direct access
record = 1<br>
In source file close_phq.f90, at line number 38<br>
<br>
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I couldn't find anything related to this error. Any ideas? Which
input files or other information would you need in order to debug?<br>
<br>
On another machine, running the 2x3x2 calculation on just one
image works just fine. I just would like to speed up the
calculation using the image method.<br>
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<div>Thanks for your help,<br>
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<div>Florian<br>
<br>
--<br>
</div>
<div>PhD candidate<br>
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<div>UC Berkeley/LBNL<br>
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