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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Dear Giuseppe,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Here is the input file I want to run:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> title = 'In2Se3'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> calculation = 'scf',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> verbosity = 'high',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> outdir = './',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> pseudo_dir = '/home/ph/phjp2/Psuedopotential_files',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> prefix = 'In2Se3_beta3R_Bulk_PBE_SOC_PAW_Fixed_ibrav_5_out',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> disk_io = 'high',<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> restart_mode = 'from_scratch'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> ibrav = 5,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">celldm(1) = 18.61578036<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">celldm(4) = 0.91627911<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> nat = 5<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> ntyp = 2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> ecutwfc = 70,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> ecutrho = 600,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> occupations = 'fixed',
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> vdw_corr = 'grimme-d3'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> input_dft = "b3lpv1r",<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> noncolin = .true<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> lspinorb = .true<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> nbnd = 60<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> conv_thr = 1.D-8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Se 34.00 Se_ONCV_PBE-1.1.upf<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">In 49.00 In_ONCV_PBE-1.1.upf<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">K_POINTS automatic<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">7 7 5 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">ATOMIC_POSITIONS { angstrom }<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Se -0.0993938971 0.1012574621 6.1581205918<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">In 1.9470115521 -1.0456897715 26.6217360387<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Se 0.2247971585 -0.2376878968 -0.1655724739<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">In -0.1239292111 -2.2289160682 1.7398283120<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Se 1.9356313130 -1.0739556190 3.0694920622<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">And here is the estimated RAM required, from the .out file:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> Estimated static dynamical RAM per process > 680.35 MB<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> Estimated max dynamical RAM per process > 681.61 MB<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"> Estimated total dynamical RAM > 79.88 GB<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">The pw.x file that is working has similar number to the above parameters.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hope this helps, and if there is anymore you need just let me know.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Thank you,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Joe<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-bottom:12.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">users <users-bounces@lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>Date: </b>Friday, 20 January 2023 at 11:23<br>
<b>To: </b>Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject: </b>Re: [QE-users] Memory issues using pw.x<o:p></o:p></span></p>
</div>
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<p class="MsoNormal">** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **<br>
<br>
** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **<br>
<br>
Dear Joseph<br>
Impossible to say more without seeing your input and knowing your<br>
available resources.<br>
Is the estimate printed close to the beginning of the pw.x output, like this<br>
<br>
Estimated max dynamical RAM per process > 1.51 GB<br>
<br>
Estimated total dynamical RAM > 48.27 GB<br>
<br>
compatible with the available resources you asked the resource/queue manager?<br>
HTH<br>
Giuseppe<br>
<br>
Quoting Joe Page <J.Page3@lboro.ac.uk>:<br>
<br>
> Hi,<br>
><br>
> I am sending this message as I am running into some issues when<br>
> trying to perform a pw.x calculation.<br>
><br>
> I am using a hybrid approach, with the flag input_dft = b3lpyv1r.<br>
> The first SCF calculation can be performed, however when it comes to<br>
> introducing the hybrid correction the program stops with the mpi<br>
> exit code 9 error.<br>
><br>
> I am running this on a HPC, and I am using 100+ processors. I am<br>
> also using the pw.x -pd .true flag in the command line.<br>
><br>
> I normally up the number of processors needed when I encounter this<br>
> issue, however I have a similar calculations, similar structure but<br>
> same hybrid correction, that uses a lot less processors to run.<br>
><br>
> Is there something I am missing?<br>
><br>
> Thank you for your help, and if there is anything else I can provide<br>
> that will aid in this request I will try to provide it.<br>
><br>
> Thanks you again<br>
><br>
> Joseph Page<br>
> Research Associate<br>
> Department of Physics<br>
> Loughborough University<br>
> j.page3@lboro.ac.uk<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
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