<div dir="ltr">
<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">I often see exactly this error when the number of MPI processes used is close to or greater than nr3 of the FFT grid. In those cases, dividing up the MPI via -ntg or using a mixture of MPI & OMP to get the MPI count down is often helpful for me.</span><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial">Best</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><br></div><span class="gmail-HOEnZb gmail-adL" style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial"><font color="#888888"><div>Kirk</div><div>ECE Department</div><div>Boston University</div></font></span>
<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 26, 2018 at 4:26 AM, Laurens Siemons <span dir="ltr"><<a href="mailto:laurenssiemons@hotmail.be" target="_blank">laurenssiemons@hotmail.be</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div id="m_6415814755354828978divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p style="margin-top:0;margin-bottom:0">Hi,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Thanks all for the response. I tried to run
<span>Will DeBenedetti</span>'s script for his anatase (001) slab and the calculation runs without an error (on 4 nodes and 20 cores per node). I don't understand though why his script does run and mine does not. Does anybody has an idea about this?</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">I also tried to add 'ndiag=1' for some of my scripts like
<span>Mostafa Youssef</span> suggested, but <span>unfortunately</span> without succes.<span></span></p>
<p style="margin-top:0;margin-bottom:0">Somebody at my departement suggested to try and run it on 1 node with 20 cores. For some reason this does work. This will probably not be enough power to complete the calculation, but I don't get the error 'problems computing
cholensky'. Does anybody have a suggestion why it does work on 1 node with 20 cores, but fails when I try to increase my nodes? (except when I try to run Will's script)</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Thanks in advance,</p>
<p style="margin-top:0;margin-bottom:0">Laurens Siemons<br>
</p>
<br>
<br>
<div style="color:rgb(20,19,18)">
<hr style="display:inline-block;width:98%">
<div id="m_6415814755354828978divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>Van:</b> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> <<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>> namens Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
<b>Verzonden:</b> zondag 25 februari 2018 8:33<br>
<b>Aan:</b> PWSCF Forum<br>
<b>Onderwerp:</b> Re: [Pw_forum] Problems computing cholensky</font>
<div> </div>
</div><div><div class="h5">
<div>
<div dir="ltr">You can use cell_parameters together with A or celldm(1).<br>
</div>
<div class="m_6415814755354828978x_gmail_extra"><br>
<div class="m_6415814755354828978x_gmail_quote">On Sat, Feb 24, 2018 at 8:53 PM, Manu Hegde <span dir="ltr">
<<a id="m_6415814755354828978LPlnk118496" href="mailto:mhegde@uwaterloo.ca" target="_blank">mhegde@uwaterloo.ca</a>></span> wrote:<br>
<blockquote class="m_6415814755354828978x_gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div class="m_6415814755354828978x_gmail_default" style="font-family:arial,helvetica,sans-serif">Hi,</div>
<div class="m_6415814755354828978x_gmail_default" style="font-family:arial,helvetica,sans-serif">I do not know much about your system but looking quickly into the crystal structure there is something that might be causing problem. Looks like you have set ibrav=0, in that case you
have to use card cell_parameters. A=xx not required. Also double check ypur system with xcrysden before starting the calculations.</div>
<div class="m_6415814755354828978x_gmail_default" style="font-family:arial,helvetica,sans-serif">Manu</div>
<div class="m_6415814755354828978x_gmail_default" style="font-family:arial,helvetica,sans-serif">(SFU)</div>
</div>
<div class="m_6415814755354828978x_HOEnZb">
<div class="m_6415814755354828978x_h5">
<div class="m_6415814755354828978x_gmail_extra"><br>
<div class="m_6415814755354828978x_gmail_quote">On Fri, Feb 23, 2018 at 10:19 AM, <span dir="ltr"><<a id="m_6415814755354828978LPlnk71928" href="mailto:elchatz@auth.gr" target="_blank">elchatz@auth.gr</a>></span> wrote:<br>
<blockquote class="m_6415814755354828978x_gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hello Laurens Siemons,<br>
<br>
Although I am not one of the experts, I had the same problem in one of<br>
the scf runs I was doing for a GW calculation. Because of the high<br>
number of bands and ecutwfc that I needed to use and in order to get<br>
any results, I had to run the simulation on 100 cores. The strange<br>
thing for me also was that the first one I tried run, but then nothing<br>
again. After a few weeks of trying I was notified by our cluster<br>
services that I should not use more than 60 cores as the I/O<br>
operations that are done by QE were too high and the disk could not<br>
cope. I gave up GW since then, but if there is a solution to this<br>
problem, I would like to hear it too :S<br>
<br>
<br>
Eleni<br>
<div class="m_6415814755354828978x_m_-28545858131076478HOEnZb">
<div class="m_6415814755354828978x_m_-28545858131076478h5"><br>
<br>
Quoting Laurens Siemons <<a id="m_6415814755354828978LPlnk314836" href="mailto:laurenssiemons@hotmail.be" target="_blank">laurenssiemons@hotmail.be</a>>:<br>
<br>
> Dear all,<br>
><br>
><br>
> I'm a master student chemistry and I'm using QE (v. 6.1) for a relax<br>
> calculation of a rutile 101 slab with a vacuum above it.<br>
><br>
> I'm getting the famous error:<br>
><br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
> Error in routine cdiaghg (161):<br>
> problems computing cholesky<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
><br>
> I've read almost every related topic on the forum that I could find<br>
> and I tried a lot already to overcome this, like:<br>
> - changing values for ecutwfc and ecutrho<br>
> - changing mixing_beta<br>
> - changing functionals<br>
> - Tried to run the calcualtion with other input files (anatase 101, 001...)<br>
> - Changed diagonalization to 'cg' (In this case it calculates some<br>
> itterations but then crashes with the error: 'Error in routine<br>
> c_bands (1): >> too many bands are not converged')<br>
><br>
> Nothing seems to help and I'm out of options... I even tried to run<br>
> a calculation of my predecessor (that has succeeded in the past) but<br>
> this also failed (he used an older version of QE though...).<br>
><br>
> I'm postig my input file at the end here and I really hope somebody<br>
> can help me.<br>
><br>
> Kind Regards,<br>
> Laurens Siemons<br>
><br>
> &CONTROL<br>
> calculation = 'relax'<br>
> restart_mode = "from_scratch",<br>
> prefix = "testen",<br>
> pseudo_dir =<br>
> '/data/antwerpen/204/vsc20442/<wbr>pseudo/pslibrary.1.0.0/wc/PSEU<wbr>DOPOTENTIALS'<br>
> outdir = '/data/antwerpen/204/vsc20442'<br>
> nstep = 100<br>
> /<br>
> &SYSTEM<br>
> ibrav = 0<br>
> A = 4.59631<br>
> nat = 36<br>
> ntyp = 2<br>
> ecutwfc = 60<br>
> ecutrho = 600<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 300<br>
> mixing_beta = 0.10<br>
> conv_thr = 1.0d-8<br>
> mixing_mode = 'local-TF'<br>
> diago_thr_init = 1e-4<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'bfgs'<br>
> ion_positions = 'default'<br>
> /<br>
> CELL_PARAMETERS {alat}<br>
> 1.000000000000000 0.000000000000000 0.640859733133753<br>
> 0.000000000000000 2.000000000000000 0.000000000000000<br>
> 0.000000000000000 0.000000000000000 3.845158398802518<br>
> ATOMIC_SPECIES<br>
> O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF<br>
> Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS {crystal}<br>
> Ti -0.000000000000000 -0.000000000000000 0.075000000000000 0 0 0<br>
> Ti -0.000000000000000 -0.000000000000000 0.408333333333333<br>
> Ti -0.000000000000000 0.500000000000000 0.241666666666667<br>
> Ti -0.000000000000000 -0.000000000000000 0.241666666666667<br>
> Ti -0.000000000000000 0.500000000000000 0.075000000000000 0 0 0<br>
> Ti -0.000000000000000 0.500000000000000 0.408333333333333<br>
> Ti 0.500000000000000 0.250000000000000 0.075000000000000 0 0 0<br>
> Ti 0.500000000000000 0.250000000000000 0.408333333333333<br>
> Ti 0.500000000000000 0.750000000000000 0.241666666666667<br>
> Ti 0.500000000000000 0.250000000000000 0.241666666666667<br>
> Ti 0.500000000000000 0.750000000000000 0.075000000000000 0 0 0<br>
> Ti 0.500000000000000 0.750000000000000 0.408333333333333<br>
> O 0.304303000000000 0.152151500000000 0.024282833333333 0 0 0<br>
> O 0.304303000000000 0.152151500000000 0.357616166666667<br>
> O 0.304303000000000 0.652151500000000 0.190949500000000<br>
> O 0.304303000000000 0.152151500000000 0.190949500000000<br>
> O 0.304303000000000 0.652151500000000 0.024282833333333 0 0 0<br>
> O 0.304303000000000 0.652151500000000 0.357616166666667<br>
> O 0.695697000000000 0.347848500000000 0.459050500000000<br>
> O 0.695697000000000 0.347848500000000 0.292383833333333<br>
> O 0.695697000000000 0.847848500000000 0.125717166666667 0 0 0<br>
> O 0.695697000000000 0.347848500000000 0.125717166666667 0 0 0<br>
> O 0.695697000000000 0.847848500000000 0.459050500000000<br>
> O 0.695697000000000 0.847848500000000 0.292383833333333<br>
> O 0.804303000000000 0.097848500000000 0.024282833333333 0 0 0<br>
> O 0.804303000000000 0.097848500000000 0.357616166666667<br>
> O 0.804303000000000 0.597848500000000 0.190949500000000<br>
> O 0.804303000000000 0.097848500000000 0.190949500000000<br>
> O 0.804303000000000 0.597848500000000 0.024282833333333 0 0 0<br>
> O 0.804303000000000 0.597848500000000 0.357616166666667<br>
> O 0.195697000000000 0.402151500000000 0.125717166666667 0 0 0<br>
> O 0.195697000000000 0.402151500000000 0.459050500000000<br>
> O 0.195697000000000 0.902151500000000 0.292383833333333<br>
> O 0.195697000000000 0.402151500000000 0.292383833333333<br>
> O 0.195697000000000 0.902151500000000 0.125717166666667 0 0 0<br>
> O 0.195697000000000 0.902151500000000 0.459050500000000<br>
> K_POINTS {automatic}<br>
> 4 4 6 1 1 1<br>
<br>
<br>
<br>
</div>
</div>
<span class="m_6415814755354828978x_m_-28545858131076478HOEnZb"><font color="#888888">--<br>
Dr. Eleni Chatzikyriakou<br>
Computational Physics lab<br>
Aristotle University of Thessaloniki<br>
<a id="m_6415814755354828978LPlnk566366" href="mailto:elchatz@auth.gr" target="_blank">elchatz@auth.gr</a> - tel:<a id="m_6415814755354828978LPlnk183008" href="tel:%2B30%202310%20998109" value="+302310998109" target="_blank">+30 2310 998109</a><br>
<br>
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-- <br>
<div class="m_6415814755354828978x_gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:+39%200432%20558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:+39%200432%20558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
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