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<p>Dear all,</p>
<p><br>
</p>
<p>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:</p>
<p><br>
</p>
<p></p>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);">Phonon Dispersion of graphene</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> &inputph</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> recover=.true.</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> tr2_ph=1.0d-16</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> ldisp=.true.</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> nq1=12 nq2=12 nq3=1</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> prefix='graphene'</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> amass(1)=12.01</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> fildyn='graphene.dyn'</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> /</span></p>
<br>
<p></p>
<p>and part of the output is shown here:</p>
<p><br>
</p>
<p></p>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);">Parallel version (MPI), running on 48 processors</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> K-points division: npool = 3</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> R & G space division: proc/pool = 16</span></p>
<p></p>
<p><span style="background-color: rgb(190, 190, 190);"> :</span></p>
<p><span style="background-color: rgb(190, 190, 190);"> :</span></p>
<p></p>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);">Computing dynamical matrix for</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> q = ( 0.0000000 0.0000000 0.0000000 )</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1"><span style="background-color: rgb(190, 190, 190);"> </span><span style="background-color: rgb(190, 190, 190);"> 25 Sym.Ops. (with q -> -q+G )</span></span></p>
<p class="p2"><span class="s1"></span></p>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> G cutoff = 245.0079 ( 16214 G-vectors) FFT grid: ( 32, 32,600)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> number of k points= 217 Methfessel-Paxton smearing, width (Ry)= 0.0100</span></p>
<span style="background-color: rgb(190, 190, 190);"> :</span>
<div><span style="background-color: rgb(190, 190, 190);"> :<span style="background-color: rgb(255, 255, 255);"> </span></span></div>
<div><br>
</div>
<div>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);">There are 4 irreducible representations</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Representation 1 1 modes -B_2g To be done</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Representation 2 2 modes -E_2g To be done</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Representation 3 1 modes -A_2u To be done</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1"><span style="background-color: rgb(190, 190, 190);"> Representation 4 2 modes -E_1u To b</span><span style="background-color: rgb(190, 190, 190);">e done</span></span></p>
<span style="font-family: Calibri, Arial, Helvetica, sans-serif, 'Apple Color Emoji', 'Segoe UI Emoji', NotoColorEmoji, 'Segoe UI Symbol', 'Android Emoji', EmojiSymbols; font-size: 16px; background-color: rgb(190, 190, 190);"> :</span>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif, 'Apple Color Emoji', 'Segoe UI Emoji', NotoColorEmoji, 'Segoe UI Symbol', 'Android Emoji', EmojiSymbols; font-size: 16px;">
<span style="background-color: rgb(190, 190, 190);"> :<span style="background-color: rgb(255, 255, 255);"> </span></span></div>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);">G cutoff = 245.0079 ( 259459 G-vectors) FFT grid: ( 32, 32,600)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Largest allocated arrays est. size (Mb) dimensions</span></p>
<p class="p1"><span class="s1"><span style="background-color: rgb(190, 190, 190);"> </span><span style="background-color: rgb(190, 190, 190);"> Kohn-Sham Wavefunctions 0.34 Mb ( 2220, 10)</span></span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> NL pseudopotentials 0.07 Mb ( 2220, 2)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Each V/rho on FFT grid 0.59 Mb ( 38912)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Each G-vector array 0.12 Mb ( 16224)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> G-vector shells 0.05 Mb ( 6856)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Largest temporary arrays est. size (Mb) dimensions</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Auxiliary wavefunctions 1.35 Mb ( 2220, 40)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Each subspace H/S matrix 0.02 Mb ( 40, 40)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Each <psi_i|beta_j> matrix 0.00 Mb ( 2, 10)</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> The potential is recalculated from file :</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> ./_ph0/graphene.save/charge-density.dat</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1"> <span style="background-color: rgb(190, 190, 190);"> Starting wfc are 8 atomic + 2 random wfc</span></span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> total cpu time spent up to now is 2.64
</span><span class="s2" style="background-color: rgb(190, 190, 190);">secs</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> per-process dynamical memory: 15.0 Mb</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Band Structure Calculation</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> Davidson diagonalization with overlap</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> c_bands: 1 eigenvalues not converged</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> c_bands: 1 eigenvalues not converged</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> c_bands: 1 eigenvalues not converged</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> c_bands: 1 eigenvalues not converged</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> c_bands: 1 eigenvalues not converged</span></p>
<p class="p2"><span class="s1"></span><br>
</p>
<p class="p1"><span class="s1"><span style="background-color: rgb(190, 190, 190);"> </span><span style="background-color: rgb(190, 190, 190);"> ethr = 1.25E-10, avg # of iterations = 63.7</span></span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> total cpu time spent up to now is 4392.92
</span><span class="s2" style="background-color: rgb(190, 190, 190);">secs</span></p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p2"><span class="s1"></span><br>
</p>
<span style="background-color: rgb(190, 190, 190);"></span>
<p class="p1"><span class="s1" style="background-color: rgb(190, 190, 190);"> End of band structure calculation</span></p>
<br>
</div>
<div><span style="font-family: Calibri, Arial, Helvetica, sans-serif, 'Apple Color Emoji', 'Segoe UI Emoji', NotoColorEmoji, 'Segoe UI Symbol', 'Android Emoji', EmojiSymbols; font-size: 16px; background-color: rgb(190, 190, 190);"> :</span>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif, 'Apple Color Emoji', 'Segoe UI Emoji', NotoColorEmoji, 'Segoe UI Symbol', 'Android Emoji', EmojiSymbols; font-size: 16px;">
<span style="background-color: rgb(190, 190, 190);"> :<span style="background-color: rgb(255, 255, 255);"> </span></span></div>
<div><br>
</div>
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.</div>
<div><br>
</div>
<div>Regards,</div>
<div><br>
</div>
<div>Faris</div>
<div>Imperial<br>
<p></p>
<p><br>
</p>
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