<div dir="ltr"><div>Dear Paolo, Pietro, and Iurii,</div><div><br></div><div>Thanks for your comments and considerations.</div><div><br></div><div>i) The rest of the output file is missing because the job is still running. Since the total force is 0.003, I guess it will end after 1 or 2 cycles.</div><div><br></div><div>ii) I used " mpirun -np 2 pw.x -input <a href="http://input.in" target="_blank">input.in</a> > output.out" for running the input file. Since I have two graphic cards installed on the mainboard, I should use 2 threads to get the best performance (to the best of my knowledge).<br></div><div><br></div><div>iii) The --enable-openmp option is applied to config. make.inc and config.log files are attached.</div><div><br></div><div>iv)
DFT+U with the 'ortho-atomic' Hubbard is consistent with further calculation by means of hp.x. So, I think I have no other choice.</div><div><br></div><div>v) a 5x5 graphene input file is used for performance test:</div><div>mpirun -np N pw.x -input <a href="http://scf.in">scf.in</a> > scfN.out where N is: 1,2,3,4,8,12,16, and 24 (my system has 48 threads)</div><div>here is the result:</div><div>grep 'PWSCF :' *</div><div>scf01.out: PWSCF : 4m57.17s CPU 6m14.82s WALL<br>scf02.out: PWSCF : 5m30.54s CPU 6m11.66s WALL<br>scf03.out: PWSCF : 5m38.04s CPU 6m27.56s WALL<br>scf04.out: PWSCF : 5m23.23s CPU 6m 7.65s WALL<br>scf08.out: PWSCF : 5m48.06s CPU 6m46.10s WALL<br>scf12.out: PWSCF : 6m45.36s CPU 8m11.66s WALL<br>scf16.out: PWSCF : 6m37.10s CPU 8m 4.57s WALL<br>scf24.out: PWSCF : 9m 8.57s CPU 11m44.82s WALL</div><div><br></div><div>input and outputs are attached (test.rar).<br></div><div>Although this calculation is not that big to truly evaluate the performance, it shows that using more threads results in greater cpu and wall time.<br></div><div><br></div><div>Any help will be greatly appreciated.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jan 4, 2021 at 2:37 PM Iurii TIMROV <<a href="mailto:iurii.timrov@epfl.ch" target="_blank">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div dir="ltr">
<div id="gmail-m_8517320648912514512gmail-m_-8989007648920086086gmail-m_-6582732786340783042x_divtagdefaultwrapper" dir="ltr" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif">
<p>Dear Mohammad,</p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt">> 2. You are using DFT+U, more precisely<br>
> U_projection_type = 'ortho-atomic'<br>
> The GPU acceleration of this functionality is limited and some portions <br>
> of the algorithm will still run on the CPU. In addition, I fear that the <br>
> evaluation of forces with that projection method scales pretty bad with <br>
> the number of atoms, but I let the experts (and developers) of this new <br>
> functionality further comment this last point.</span></font><br>
</p>
<p><br>
</p>
<p>Yes, indeed, in DFT+U with the 'ortho-atomic' Hubbard manifold the calculations of Hubbard forces and stress take much more time than with the 'atomic' Hubbard manifold. See Phys. Rev. B 102, 235159 (2020), in particular see Appendix C.</p>
<p><br>
</p>
<p>As Pietro said, the ortho-atomic Hubbard forces and stress were ported to the GPU version of QE but this is still not optimal and can be improved in the future.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div id="gmail-m_8517320648912514512gmail-m_-8989007648920086086gmail-m_-6582732786340783042x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Pietro Bonfa' <<a href="mailto:pietro.bonfa@unipr.it" target="_blank">pietro.bonfa@unipr.it</a>><br>
<b>Sent:</b> Monday, January 4, 2021 11:52:31 AM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> Re: [QE-users] [QE-GPU] computing force and stress - time cost</font>
<div> </div>
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<font size="2"><span style="font-size:10pt">
<div>Dear Mohammad,<br>
<br>
Paolo is right, but a couple of comments can already be made:<br>
<br>
1. you are not using OpenMP parallelism, and I believe you have more <br>
than 2 cores in your system. In order to achieve a decent speedup (at <br>
least in the SCF) it's mandatory to enable openmp and exploit the whole <br>
CPU power.<br>
<br>
2. You are using DFT+U, more precisely<br>
<br>
U_projection_type = 'ortho-atomic'<br>
<br>
The GPU acceleration of this functionality is limited and some portions <br>
of the algorithm will still run on the CPU. In addition, I fear that the <br>
evaluation of forces with that projection method scales pretty bad with <br>
the number of atoms, but I let the experts (and developers) of this new <br>
functionality further comment this last point.<br>
<br>
Best regards and happy new year,<br>
Pietro<br>
<br>
<br>
<br>
<br>
On 1/4/21 10:07 AM, Paolo Giannozzi wrote:<br>
> The most important piece of information (the final time report) is not <br>
> contained in your 45Mb output.<br>
> <br>
> Paolo<br>
> <br>
> On Mon, Jan 4, 2021 at 6:33 AM Mohammad Moaddeli <br>
> <<a href="mailto:mohammad.moaddeli@gmail.com" target="_blank">mohammad.moaddeli@gmail.com</a> <<a href="mailto:mohammad.moaddeli@gmail.com" target="_blank">mailto:mohammad.moaddeli@gmail.com</a>>> wrote:<br>
> <br>
> Dear Pietro,<br>
> <br>
> It takes about 22 hours to perform an scf (about 2 hours to perform<br>
> diagonalization until convergence is achieved, and about 20 hours to<br>
> compute force and stress).<br>
> Here is the google drive link containing input and output files:<br>
> <a href="https://drive.google.com/file/d/1DFtLqFvrc8CFo1_q_jjnMFErvXpWEAHB/view?usp=sharing" target="_blank">
https://drive.google.com/file/d/1DFtLqFvrc8CFo1_q_jjnMFErvXpWEAHB/view?usp=sharing</a><br>
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> <br>
> hp.x will be performed after vc-relax is done.<br>
> <br>
> Thanks in advance,<br>
> Mohammad<br>
> <br>
> On Mon, Jan 4, 2021 at 2:38 AM Pietro Bonfa' <<a href="mailto:pietro.bonfa@unipr.it" target="_blank">pietro.bonfa@unipr.it</a><br>
> <<a href="mailto:pietro.bonfa@unipr.it" target="_blank">mailto:pietro.bonfa@unipr.it</a>>> wrote:<br>
> <br>
> Dear Mohammad,<br>
> <br>
> the performance of the GPU code depends dramatically on the<br>
> portions of<br>
> computation that are still performed on the CPU. Only a portion<br>
> of all<br>
> contributions to forces have been accelerated, and what is left<br>
> out may<br>
> be optimized for MPI parallelism rather than openmp.<br>
> <br>
> That being said, the behavior that you report is definitively<br>
> unusual.<br>
> Would you mind sharing input and output files?<br>
> <br>
> Best regards,<br>
> Pietro<br>
> <br>
> <br>
> <br>
> On 1/3/21 8:52 AM, Mohammad Moaddeli wrote:<br>
> > Dear all,<br>
> ><br>
> > GPU enabled QE v.6.7 is compiled on a VOLTA card. I am trying<br>
> to run a<br>
> > vc-relax for a bulk containing 48 atoms. Although<br>
> diagonalization<br>
> > (davidson) is about 3x faster than CPU, it takes a lot of<br>
> time (a couple<br>
> > of hours) to compute force and stress. Is this something<br>
> related to the<br>
> > code itself?<br>
> ><br>
> > Best,<br>
> ><br>
> > Mohammad Moaddeli<br>
> > ShirazU<br>
> ><br>
> > _______________________________________________<br>
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> <br>
> <br>
> -- <br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
> <br>
> <br>
> _______________________________________________<br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
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