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Dear <span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">federico,</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">The
error message is </span></div>
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<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><span>error:
Exceeded job memory limit<br>
</span><span>error: Step 5242.0 exceeded memory limit (130943908 > 128000000), being killed</span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><span><br>
</span></span></div>
<div style=""><font color="#212121"><span style="font-size: 15px;">If reduce the number of Kpoint, the calculated Band structure will be not smooth enough.</span></font></div>
<div style=""><font color="#212121"><span style="font-size: 15px;"><br>
</span></font></div>
<div style=""><font color="#212121"><span style="font-size: 15px;">Thanks</span></font></div>
<div style=""><font color="#212121"><span style="font-size: 15px;"><br>
</span></font></div>
<div style=""><font color="#212121"><span style="font-size: 15px;">LIANG Xiongyi</span></font></div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 IORI, Federico <federico.iori@airliquide.com><br>
<b>发送时间:</b> 2018年12月12日 16:44<br>
<b>收件人:</b> users@lists.quantum-espresso.org<br>
<b>主题:</b> Re: [QE-users] Huge RAM required for HSE calculation</font>
<div> </div>
</div>
<div>
<div dir="ltr">Hi.
<div><br>
</div>
<div>Which is the output error message you get? </div>
<div> <br>
</div>
<div><br>
</div>
<div>I am not too expert with HSE in QE, but I suppose the kpoints number is quite large.</div>
<div>Maybe try to reduce the number of kpoints to see if u reproduce the REM error. </div>
<div>Start with a small kpoint mesh and try to increase it gradually until reaching convergence, I would say.</div>
<div><br>
</div>
<div>HTH</div>
<div>With the best</div>
<div>federico <br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div class="x_gmail_quote">
<div dir="ltr">On Wed, Dec 12, 2018 at 9:35 AM LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com" target="_blank">liangxy123@hotmail.com</a>> wrote:<br>
</div>
<blockquote class="x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Dear QE users,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Recently, I want to calculate the band structure by HSE method. However, the calculation will stop because huge RAM require. From the output file we know that:</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span> Estimated static dynamical RAM per process > 8.46 GB<br>
</span>
<div><br>
</div>
<div> Estimated max dynamical RAM per process > 8.59 GB<br>
</div>
<div><br>
</div>
<span> Estimated total dynamical RAM > 1099.85 GB</span><br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>I think <span style="font-family:Calibri,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline">1099.85 GB RAM is so huge that it is not reasonable to afford.</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span style="font-family:Calibri,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline"><br>
</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span style="font-family:Calibri,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline">BTW, our server is 2 nodes, 128 threads， 256G RAM. The QE version is 6.3.</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span style="font-family:Calibri,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline"><br>
</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span style="font-family:Calibri,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline">And my input file is </span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span style="font-family:Calibri,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline"><br>
</span></span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><span style="font-family:Calibri,Helvetica,sans-serif; background-color:rgb(255,255,255); display:inline"><span><br>
</span>
<div>&CONTROL<br>
</div>
<div> calculation='scf',</div>
<div> etot_conv_thr = 3.5D-6 ,<br>
</div>
<div> forc_conv_thr = 4.0D-4 ,</div>
<div> wf_collect = .true. ,<br>
</div>
<div> verbosity='high',</div>
<div>/</div>
<div>&SYSTEM<br>
</div>
<div> ibrav=14,<br>
</div>
<div> celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0, celldm(3)=1.3079965678d0,<br>
</div>
<div> celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,<br>
</div>
<div> nat=63,<br>
</div>
<div> ntyp=2,<br>
</div>
<div> ecutwfc=50,<br>
</div>
<div> ecutrho=400,<br>
</div>
<div> input_dft='hse',<br>
</div>
<div> occupations='smearing',<br>
</div>
<div> smearing = 'gaussian' ,<br>
</div>
<div> degauss = 0.002 ,<br>
</div>
<div> vdw_corr = 'DFT-D3' ,<br>
</div>
<div> nspin = 2 ,<br>
</div>
<div> starting_magnetization(1) = 0.5 ,<br>
</div>
<div> nqx1 = 1,<br>
</div>
<div> nqx2 = 1 ,<br>
</div>
<div> nqx3 = 1 ,<br>
</div>
<div>/<br>
</div>
<div>&ELECTRONS<br>
</div>
<div> conv_thr=1d-06,<br>
</div>
<div> mixing_beta=0.7d0,<br>
</div>
<div> mixing_mode ='local-TF',<br>
</div>
<div>/<br>
</div>
<div>&IONS<br>
</div>
<div>/</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> C 12.010700d0 C_pbe_v1.2.uspp.F.UPF<br>
</div>
<div> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div>ATOMIC_POSITIONS {crystal}<br>
</div>
<div>P 0.207062953 0.994563394 0.532135751<br>
</div>
<div>P 0.042823633 0.994796583 0.465770116<br>
</div>
<div>C 0.157559602 0.119473623 0.509211511<br>
</div>
<div>C 0.092142096 0.120398444 0.486938482<br>
</div>
<div>P 0.453113260 0.016237452 0.533698293<br>
</div>
<div>P 0.289980002 0.986689982 0.464529400<br>
</div>
<div>C 0.399646081 0.133053286 0.505994952<br>
</div>
<div>C 0.335858066 0.117232823 0.482213070<br>
</div>
<div>P 0.704320783 0.007706925 0.532982064<br>
</div>
<div>P 0.538824580 0.008408401 0.468045855<br>
</div>
<div>C 0.654037234 0.132822314 0.511474768<br>
</div>
<div>C 0.587848371 0.135094109 0.489114957<br>
</div>
<div>P 0.956731588 -0.000006745 0.532145072<br>
</div>
<div>P 0.791554157 0.002228032 0.466394516<br>
</div>
<div>C 0.907495292 0.125510515 0.509696521<br>
</div>
<div>C 0.841931621 0.126642797 0.487430517<br>
</div>
<div>P 0.208266817 0.243782922 0.529541853<br>
</div>
<div>P 0.043965854 0.246589308 0.464392818<br>
</div>
<div>C 0.158728245 0.369838186 0.509463992<br>
</div>
<div>C 0.093217169 0.370873210 0.486709312<br>
</div>
<div>P 0.424177849 0.286343852 0.516852430<br>
</div>
<div>P 0.290089532 0.244400471 0.459582516<br>
</div>
<div>C 0.349540011 0.348792825 0.487513040<br>
</div>
<div>P 0.705574516 0.255089554 0.532107492<br>
</div>
<div>P 0.542012221 0.260506971 0.464249905<br>
</div>
<div>C 0.656129286 0.380833823 0.512136142<br>
</div>
<div>C 0.590214180 0.381152001 0.490082742<br>
</div>
<div>P 0.957108151 0.250073183 0.531244245<br>
</div>
<div>P 0.792998637 0.251922321 0.464998669<br>
</div>
<div>C 0.907321789 0.375462368 0.510050868<br>
</div>
<div>C 0.841746979 0.376334296 0.487596817<br>
</div>
<div>P 0.208402877 0.492352243 0.532960869<br>
</div>
<div>P 0.043963546 0.496372026 0.465432581<br>
</div>
<div>C 0.160144417 0.618157610 0.509696507<br>
</div>
<div>C 0.094342113 0.619600026 0.487659242<br>
</div>
<div>P 0.471073678 0.513328655 0.548894023<br>
</div>
<div>P 0.309129724 0.486227608 0.474070256<br>
</div>
<div>C 0.414925399 0.629235003 0.523346545<br>
</div>
<div>C 0.350961159 0.616373438 0.499640968<br>
</div>
<div>P 0.705395802 0.505478539 0.534378721<br>
</div>
<div>P 0.537192856 0.506995560 0.474222102<br>
</div>
<div>C 0.656825419 0.631333460 0.511436510<br>
</div>
<div>C 0.590845794 0.632466501 0.490389008<br>
</div>
<div>P 0.956482750 0.499986748 0.532254831<br>
</div>
<div>P 0.791270143 0.501641183 0.466922839<br>
</div>
<div>C 0.906923580 0.625196225 0.510129362<br>
</div>
<div>C 0.841214140 0.626345388 0.488309739<br>
</div>
<div>P 0.207667541 0.743674910 0.533472131<br>
</div>
<div>P 0.043998636 0.744658734 0.465730512<br>
</div>
<div>C 0.158052412 0.868776604 0.510578825<br>
</div>
<div>C 0.092761413 0.869723388 0.488195850<br>
</div>
<div>P 0.461194613 0.761061943 0.539728957<br>
</div>
<div>P 0.299530254 0.737206731 0.471960596<br>
</div>
<div>C 0.407654987 0.881987587 0.515312903<br>
</div>
<div>C 0.343486860 0.870097791 0.492007540<br>
</div>
<div>P 0.706175574 0.757137135 0.532107627<br>
</div>
<div>P 0.539960743 0.756974729 0.469099032<br>
</div>
<div>C 0.655720285 0.882343139 0.510585276<br>
</div>
<div>C 0.589586421 0.883272199 0.489712695<br>
</div>
<div>P 0.956945276 0.749651294 0.531828394<br>
</div>
<div>P 0.791991567 0.752132650 0.465926241<br>
</div>
<div>C 0.907222485 0.875386768 0.509910655<br>
</div>
<div>C 0.841486983 0.876756958 0.488249976<br>
</div>
<div><br>
</div>
<div>K_POINTS crystal<br>
</div>
<div>54<br>
</div>
<div> 0 0.5447405 0.0000000 0.2222222<br>
</div>
<div> 0.3333333 0 0.0000000 0.2222222<br>
</div>
<div> 0.3333333 0.5447405 0.0000000 0.2222222<br>
</div>
<div> -0.333333333 0.5447405000 0.0000000000 0.2222222<br>
</div>
<div> 0 0 0.0000000 0.1111111<br>
</div>
<div> 0.0000000000 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.0555555556 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.1111111111 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.1666666667 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.2222222222 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.2777777778 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.3333333333 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.3888888889 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.4444444444 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.0000000000 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.0333333333 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.0666666667 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.1000000000 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.1333333333 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.1666666667 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.2000000000 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.2333333333 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.2666666667 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.3000000000 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.3333333333 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.3666666667 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.4000000000 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.4333333333 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.4666666667 0.0000000000 0.0<br>
</div>
<div> 0.5000000000 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.4444444444 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.3888888889 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.3333333333 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.2777777778 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.2222222222 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.1666666667 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.1111111111 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.0555555556 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.5000000000 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.4666666667 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.4333333333 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.4000000000 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.3666666667 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.3333333333 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.3000000000 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.2666666667 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.2333333333 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.2000000000 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.1666666667 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.1333333333 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.1000000000 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.0666666667 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.0333333333 0.0000000000 0.0<br>
</div>
<div> 0.0000000000 0.0000000000 0.0000000000 0.0<br>
</div>
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>LIANG Xiongyi</div>
<div>City University of Hong Kong</div>
<span></span><br>
</span></span></div>
</div>
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<div><span style="background-color:transparent; font-family:Arial; font-size:10pt; font-weight:700; white-space:pre-wrap">Federico IORI</span><br>
</div>
<div><span>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:10pt; font-family:Arial; background-color:transparent; font-style:italic; vertical-align:baseline; white-space:pre-wrap">Computational material scientist</span></p>
<p style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="background-color:transparent; color:rgb(61,133,198); font-family:Arial; font-size:11pt; font-style:italic; font-weight:700; white-space:pre-wrap">Paris-Saclay Research Center</span></p>
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chemin de la Porte des Loges</a><br style="font-family:arial,sans-serif; font-size:12.8px; white-space:normal">
<span style="font-family:arial,sans-serif; font-size:12.8px; white-space:normal">Les Loges en Josas – 78354 Jouy en Josas cedex</span><br style="font-family:arial,sans-serif; font-size:12.8px; white-space:normal">
<span style="font-family:arial,sans-serif; font-size:12.8px; white-space:normal">Mail</span><span style="font-family:arial,sans-serif; font-size:12.8px; white-space:normal">: <a href="mailto:federico.iori@airliquide.com" target="_blank">federico.iori@airliquide.com</a></span><br>
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<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:9pt; font-family:Arial; background-color:transparent; vertical-align:baseline; white-space:pre-wrap">Phone: +33 7 621 605 15</span></p>
<p dir="ltr" style="line-height:1.38; margin-top:0pt; margin-bottom:0pt"><span style="font-size:9pt; font-family:Arial; background-color:transparent; vertical-align:baseline; white-space:pre-wrap"><img width="165" height="40" style="border:none" src="https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr"></span></p>
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