Thanks for pointing out the storage issue. Yes, I am running it at the
French computing centre (University of Bordeaux's cluster system
(curta, mcia)). Here I am attaching the d3q output file. Indeed, it
was in the process of computing the second q-point triplet.
I do not have access to Bordeaux cluster, but I could ask it if you
need that I look at the code. That said, I see that to compute the first
q-point it took about 5 days, it will take at least a month to do the
second point ! Because it has less symmetry the code needs to compute 2x
more k-points and 3x more perturbations.
"Maybe for such a large system you can get some decent force-constants
already from (0,0,0) alone"
In that case, you mean to implement the "mode=gamma-only" tag?
Not really, the triple (0,0,0) is in itself the 1x1x1 grid, and you can
threat it as such. Thanks to some Fourier interpolation trickery, you
can use it to get the D3 matrices at any point. Also, the d3_qq2rr code
is not particularly optimized, and is not parallelized I'm not sure you
would manage to compute the Fourier transform of the 2x2x2 grid anyway.
You have to keep in mind that the 3-body force constant become huge very
quickly with the number of atoms and the size of the grid: each D3
matrix has (3*nat)^3 complex elements, and a grid n x n x n contains
n^6 power triplets
In your case, the 2x2x2 grid would use about 2.2GB of RAM, which is
probably still feasible, but i would try the 1x1x1 first.
cheers
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
------------------------------------------------------------------------
*From: *"Lorenzo Paulatto" <[email protected]>_
*To: *"users" <[email protected]>
*Sent: *Thursday, December 3, 2020 11:23:58 PM
*Subject: *Re: [QE-users] D3Q code stopped due to davcio error
task # 71
from davcio : error # 5011
error while writing from file
".//D3_Q1.0_0_0_Q2.0_0_-1o2_Q3.0_0_1o2/scf.d1.dq1pq1.72"
I guess it may have run out of space, d3q uses a ton of disk space and
there is not easy way to avoid this. If you are running on any of the
French computing centers I can try to have a look directly.
I do not think the change in number of CPUs could cause this problem,
but if you provide the full output I can check. Also, 44 atoms is a
lot for the d3q code, it seems like you're running the second q-point
triplet, which is of kind (0,q,-q), it takes much more time and disk
space than the triplet (0,0,0). Maybe for such a large system you can
get some decent force-constants already from (0,0,0) alone
cheers
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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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
