Are you sure you need that many k-points and such a big cell in the z direction? Attached a quick-and-dirty test. Parameters are likely far from yielding converged values, but it takes 50' on a single processor of my 2007 vintage PC. Before starting a full-fledged calculation at convergence, you should experiment a bit. Also, tuning the parallelism may make a significant difference.
Paolo On Wed, May 25, 2016 at 5:13 PM, Abualnaja, Faris < [email protected]> wrote: > Dear all, > > > I am running phonon calculations on graphene, and the calculations are > taking days to complete! The calculations are run on a supercomputer and > are running in parallel. I am using QE version 4.3.1, the amount of > k-points that are calculated are 12x12x1 for an MP-grid which reduces down > to 19 irreducible symmetry points. My phonon input is below: > > > Phonon Dispersion of graphene > > &inputph > > recover=.true. > > tr2_ph=1.0d-16 > > ldisp=.true. > > nq1=12 nq2=12 nq3=1 > > prefix='graphene' > > amass(1)=12.01 > > fildyn='graphene.dyn' > > / > > and part of the output is shown here: > > > Parallel version (MPI), running on 48 processors > > K-points division: npool = 3 > > R & G space division: proc/pool = 16 > > : > > : > > Computing dynamical matrix for > > q = ( 0.0000000 0.0000000 0.0000000 ) > > 25 Sym.Ops. (with q -> -q+G ) > > G cutoff = 245.0079 ( 16214 G-vectors) FFT grid: ( 32, 32,600) > > number of k points= 217 Methfessel-Paxton smearing, width (Ry)= > 0.0100 > : > : > > There are 4 irreducible representations > > > Representation 1 1 modes -B_2g To be done > > > Representation 2 2 modes -E_2g To be done > > > Representation 3 1 modes -A_2u To be done > > > Representation 4 2 modes -E_1u To be done > : > : > > G cutoff = 245.0079 ( 259459 G-vectors) FFT grid: ( 32, 32,600) > > > Largest allocated arrays est. size (Mb) dimensions > > Kohn-Sham Wavefunctions 0.34 Mb ( 2220, 10) > > NL pseudopotentials 0.07 Mb ( 2220, 2) > > Each V/rho on FFT grid 0.59 Mb ( 38912) > > Each G-vector array 0.12 Mb ( 16224) > > G-vector shells 0.05 Mb ( 6856) > > Largest temporary arrays est. size (Mb) dimensions > > Auxiliary wavefunctions 1.35 Mb ( 2220, 40) > > Each subspace H/S matrix 0.02 Mb ( 40, 40) > > Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 10) > > > The potential is recalculated from file : > > ./_ph0/graphene.save/charge-density.dat > > > Starting wfc are 8 atomic + 2 random wfc > > > total cpu time spent up to now is 2.64 secs > > > per-process dynamical memory: 15.0 Mb > > > Band Structure Calculation > > Davidson diagonalization with overlap > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > > ethr = 1.25E-10, avg # of iterations = 63.7 > > > total cpu time spent up to now is 4392.92 secs > > > End of band structure calculation > > : > : > > Any suggestions on how to speed up the process and if I am missing > something?! Thank you in advance for all your kind help and time. > > Regards, > > Faris > Imperial > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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