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<div>Dear <span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; background-color: rgb(255, 255, 255); display: inline !important">Alex
Durie，</span></div>
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<div>Thanks. I will try it.</div>
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<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 Alex.Durie <alex.durie@open.ac.uk><br>
<b>发送时间:</b> 2018年12月12日 19:13<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>
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I would be tempted to try the flag </div>
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disk_io = 'medium'</div>
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if the RAM usage is still too large, try</div>
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disk_io = 'high'</div>
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in namelist &CONTROL</div>
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Hope that helps,</div>
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Alex Durie</div>
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Open University</div>
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Date: Wed, 12 Dec 2018 08:48:08 +0000<br>
From: LEUNG Clarence <liangxy123@hotmail.com><br>
To: Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
Subject: [QE-users] ??: Huge RAM required for HSE calculation<br>
Message-ID:<br>
<TY2PR04MB3630E51D9DCFAE413EF0002293A70@TY2PR04MB3630.apcprd04.prod.outlook.com><br>
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Dear federico,<br>
<br>
The error message is<br>
<br>
error: Exceeded job memory limit<br>
error: Step 5242.0 exceeded memory limit (130943908 > 128000000), being killed<br>
<br>
If reduce the number of Kpoint, the calculated Band structure will be not smooth enough.<br>
<br>
Thanks<br>
<br>
LIANG Xiongyi<br>
________________________________<br>
???: users <users-bounces@lists.quantum-espresso.org> ?? IORI, Federico <federico.iori@airliquide.com><br>
????: 2018?12?12? 16:44<br>
???: users@lists.quantum-espresso.org<br>
??: Re: [QE-users] Huge RAM required for HSE calculation<br>
<br>
Hi.<br>
<br>
Which is the output error message you get?<br>
<br>
<br>
I am not too expert with HSE in QE, but I suppose the kpoints number is quite large.<br>
Maybe try to reduce the number of kpoints to see if u reproduce the REM error.<br>
Start with a small kpoint mesh and try to increase it gradually until reaching convergence, I would say.<br>
<br>
HTH<br>
With the best<br>
federico<br>
<br>
<br>
On Wed, Dec 12, 2018 at 9:35 AM LEUNG Clarence <liangxy123@hotmail.com<mailto:liangxy123@hotmail.com>> wrote:<br>
Dear QE users,<br>
<br>
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:<br>
<br>
Estimated static dynamical RAM per process > 8.46 GB<br>
<br>
Estimated max dynamical RAM per process > 8.59 GB<br>
<br>
Estimated total dynamical RAM > 1099.85 GB<br>
<br>
I think 1099.85 GB RAM is so huge that it is not reasonable to afford.<br>
<br>
BTW, our server is 2 nodes, 128 threads? 256G RAM. The QE version is 6.3.<br>
<br>
And my input file is<br>
<br>
<br>
&CONTROL<br>
calculation='scf',<br>
etot_conv_thr = 3.5D-6 ,<br>
forc_conv_thr = 4.0D-4 ,<br>
wf_collect = .true. ,<br>
verbosity='high',<br>
/<br>
&SYSTEM<br>
ibrav=14,<br>
celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0, celldm(3)=1.3079965678d0,<br>
celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,<br>
nat=63,<br>
ntyp=2,<br>
ecutwfc=50,<br>
ecutrho=400,<br>
input_dft='hse',<br>
occupations='smearing',<br>
smearing = 'gaussian' ,<br>
degauss = 0.002 ,<br>
vdw_corr = 'DFT-D3' ,<br>
nspin = 2 ,<br>
starting_magnetization(1) = 0.5 ,<br>
nqx1 = 1,<br>
nqx2 = 1 ,<br>
nqx3 = 1 ,<br>
/<br>
&ELECTRONS<br>
conv_thr=1d-06,<br>
mixing_beta=0.7d0,<br>
mixing_mode ='local-TF',<br>
/<br>
&IONS<br>
/<br>
ATOMIC_SPECIES<br>
C 12.010700d0 C_pbe_v1.2.uspp.F.UPF<br>
P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
P 0.207062953 0.994563394 0.532135751<br>
P 0.042823633 0.994796583 0.465770116<br>
C 0.157559602 0.119473623 0.509211511<br>
C 0.092142096 0.120398444 0.486938482<br>
P 0.453113260 0.016237452 0.533698293<br>
P 0.289980002 0.986689982 0.464529400<br>
C 0.399646081 0.133053286 0.505994952<br>
C 0.335858066 0.117232823 0.482213070<br>
P 0.704320783 0.007706925 0.532982064<br>
P 0.538824580 0.008408401 0.468045855<br>
C 0.654037234 0.132822314 0.511474768<br>
C 0.587848371 0.135094109 0.489114957<br>
P 0.956731588 -0.000006745 0.532145072<br>
P 0.791554157 0.002228032 0.466394516<br>
C 0.907495292 0.125510515 0.509696521<br>
C 0.841931621 0.126642797 0.487430517<br>
P 0.208266817 0.243782922 0.529541853<br>
P 0.043965854 0.246589308 0.464392818<br>
C 0.158728245 0.369838186 0.509463992<br>
C 0.093217169 0.370873210 0.486709312<br>
P 0.424177849 0.286343852 0.516852430<br>
P 0.290089532 0.244400471 0.459582516<br>
C 0.349540011 0.348792825 0.487513040<br>
P 0.705574516 0.255089554 0.532107492<br>
P 0.542012221 0.260506971 0.464249905<br>
C 0.656129286 0.380833823 0.512136142<br>
C 0.590214180 0.381152001 0.490082742<br>
P 0.957108151 0.250073183 0.531244245<br>
P 0.792998637 0.251922321 0.464998669<br>
C 0.907321789 0.375462368 0.510050868<br>
C 0.841746979 0.376334296 0.487596817<br>
P 0.208402877 0.492352243 0.532960869<br>
P 0.043963546 0.496372026 0.465432581<br>
C 0.160144417 0.618157610 0.509696507<br>
C 0.094342113 0.619600026 0.487659242<br>
P 0.471073678 0.513328655 0.548894023<br>
P 0.309129724 0.486227608 0.474070256<br>
C 0.414925399 0.629235003 0.523346545<br>
C 0.350961159 0.616373438 0.499640968<br>
P 0.705395802 0.505478539 0.534378721<br>
P 0.537192856 0.506995560 0.474222102<br>
C 0.656825419 0.631333460 0.511436510<br>
C 0.590845794 0.632466501 0.490389008<br>
P 0.956482750 0.499986748 0.532254831<br>
P 0.791270143 0.501641183 0.466922839<br>
C 0.906923580 0.625196225 0.510129362<br>
C 0.841214140 0.626345388 0.488309739<br>
P 0.207667541 0.743674910 0.533472131<br>
P 0.043998636 0.744658734 0.465730512<br>
C 0.158052412 0.868776604 0.510578825<br>
C 0.092761413 0.869723388 0.488195850<br>
P 0.461194613 0.761061943 0.539728957<br>
P 0.299530254 0.737206731 0.471960596<br>
C 0.407654987 0.881987587 0.515312903<br>
C 0.343486860 0.870097791 0.492007540<br>
P 0.706175574 0.757137135 0.532107627<br>
P 0.539960743 0.756974729 0.469099032<br>
C 0.655720285 0.882343139 0.510585276<br>
C 0.589586421 0.883272199 0.489712695<br>
P 0.956945276 0.749651294 0.531828394<br>
P 0.791991567 0.752132650 0.465926241<br>
C 0.907222485 0.875386768 0.509910655<br>
C 0.841486983 0.876756958 0.488249976<br>
<br>
K_POINTS crystal<br>
54<br>
0 0.5447405 0.0000000 0.2222222<br>
0.3333333 0 0.0000000 0.2222222<br>
0.3333333 0.5447405 0.0000000 0.2222222<br>
-0.333333333 0.5447405000 0.0000000000 0.2222222<br>
0 0 0.0000000 0.1111111<br>
0.0000000000 0.0000000000 0.0000000000 0.0<br>
0.0555555556 0.0000000000 0.0000000000 0.0<br>
0.1111111111 0.0000000000 0.0000000000 0.0<br>
0.1666666667 0.0000000000 0.0000000000 0.0<br>
0.2222222222 0.0000000000 0.0000000000 0.0<br>
0.2777777778 0.0000000000 0.0000000000 0.0<br>
0.3333333333 0.0000000000 0.0000000000 0.0<br>
0.3888888889 0.0000000000 0.0000000000 0.0<br>
0.4444444444 0.0000000000 0.0000000000 0.0<br>
0.5000000000 0.0000000000 0.0000000000 0.0<br>
0.5000000000 0.0333333333 0.0000000000 0.0<br>
0.5000000000 0.0666666667 0.0000000000 0.0<br>
0.5000000000 0.1000000000 0.0000000000 0.0<br>
0.5000000000 0.1333333333 0.0000000000 0.0<br>
0.5000000000 0.1666666667 0.0000000000 0.0<br>
0.5000000000 0.2000000000 0.0000000000 0.0<br>
0.5000000000 0.2333333333 0.0000000000 0.0<br>
0.5000000000 0.2666666667 0.0000000000 0.0<br>
0.5000000000 0.3000000000 0.0000000000 0.0<br>
0.5000000000 0.3333333333 0.0000000000 0.0<br>
0.5000000000 0.3666666667 0.0000000000 0.0<br>
0.5000000000 0.4000000000 0.0000000000 0.0<br>
0.5000000000 0.4333333333 0.0000000000 0.0<br>
0.5000000000 0.4666666667 0.0000000000 0.0<br>
0.5000000000 0.5000000000 0.0000000000 0.0<br>
0.4444444444 0.5000000000 0.0000000000 0.0<br>
0.3888888889 0.5000000000 0.0000000000 0.0<br>
0.3333333333 0.5000000000 0.0000000000 0.0<br>
0.2777777778 0.5000000000 0.0000000000 0.0<br>
0.2222222222 0.5000000000 0.0000000000 0.0<br>
0.1666666667 0.5000000000 0.0000000000 0.0<br>
0.1111111111 0.5000000000 0.0000000000 0.0<br>
0.0555555556 0.5000000000 0.0000000000 0.0<br>
0.0000000000 0.5000000000 0.0000000000 0.0<br>
0.0000000000 0.4666666667 0.0000000000 0.0<br>
0.0000000000 0.4333333333 0.0000000000 0.0<br>
0.0000000000 0.4000000000 0.0000000000 0.0<br>
0.0000000000 0.3666666667 0.0000000000 0.0<br>
0.0000000000 0.3333333333 0.0000000000 0.0<br>
0.0000000000 0.3000000000 0.0000000000 0.0<br>
0.0000000000 0.2666666667 0.0000000000 0.0<br>
0.0000000000 0.2333333333 0.0000000000 0.0<br>
0.0000000000 0.2000000000 0.0000000000 0.0<br>
0.0000000000 0.1666666667 0.0000000000 0.0<br>
0.0000000000 0.1333333333 0.0000000000 0.0<br>
0.0000000000 0.1000000000 0.0000000000 0.0<br>
0.0000000000 0.0666666667 0.0000000000 0.0<br>
0.0000000000 0.0333333333 0.0000000000 0.0<br>
0.0000000000 0.0000000000 0.0000000000 0.0<br>
<br>
Thanks in advance.<br>
<br>
LIANG Xiongyi<br>
City University of Hong Kong<br>
<br>
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<br>
--<br>
Federico IORI<br>
<br>
Computational material scientist<br>
<br>
Paris-Saclay Research Center<br>
<br>
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Phone: +33 7 621 605 15<br>
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