I am using d3q code, embedded in QE for anharmonic phonon scattering
calculations with a 44 atom system. My university server has a
limitation for runtime to maximum 5 days if I use around 128 processors
for the run. the phonon calculations suggest that d3q will take a long
time. Therefore, is there any keyword in d3q input which can restart my
run after it gets stopped after a certain time? Like recover=.true. options?
Dear Kanka,
this is what I wrote in the d3q manual several years ago:
--
When restart is true, the code will check existing fild3dyn files and
skip the calculation of any triplet that has already been computed. This
option can also be used to refine a grid calculation, e.g. if you have
already computed a 2x2x2 grid and want to compute a 4x4x4 one, simply
restart with the finer grid and the same input parameters, and the
triplets from the coarser grid will be skipped automatically.
Restart of partially-computed q-points is currently implemented but
disabled because 1) it is still unreliable 2) it requires that all
input/output is safely written to disk, which makes the calculation much
slower. You can activate it modifying the code at your own risk!
--
On top of that, I'll add that I've never had the need to use the partial
q-point restart. In your case, you probably only need the
Gamma-Gamma-Gamma calculation, which is just marginally slower than a
phonon Gamma calculation.
cheers
Can anybody help to overcome this issue ?
Thanks in advanced,
Regards,
Kanka
Kanka Ghosh
Postdoctoral Researcher
I2M-Bordeaux
University of Bordeaux, CNRS UMR 5295
Site: Ecole Nationale Supérieure des Arts et Métiers
Bordeaux-Talence 33400
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