I don't think it will make any difference. What takes a lot of RAM is a buffer with all orbitals in real space, always kept in memory.
Paolo On Wed, Dec 12, 2018 at 12:13 PM Alex.Durie <[email protected]> wrote: > > I would be tempted to try the flag > disk_io = 'medium' > if the RAM usage is still too large, try > disk_io = 'high' > in namelist &CONTROL > > Hope that helps, > > Alex Durie > PhD Student > Open University > United Kingdom > > > Date: Wed, 12 Dec 2018 08:48:08 +0000 > From: LEUNG Clarence <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: [QE-users] ??: Huge RAM required for HSE calculation > Message-ID: > < > ty2pr04mb3630e51d9dcfae413ef0002293...@ty2pr04mb3630.apcprd04.prod.outlook.com > > > > Content-Type: text/plain; charset="gb2312" > > Dear federico, > > The error message is > > error: Exceeded job memory limit > error: Step 5242.0 exceeded memory limit (130943908 > 128000000), being > killed > > If reduce the number of Kpoint, the calculated Band structure will be not > smooth enough. > > Thanks > > LIANG Xiongyi > ________________________________ > ???: users <[email protected]> ?? IORI, Federico < > [email protected]> > ????: 2018?12?12? 16:44 > ???: [email protected] > ??: Re: [QE-users] Huge RAM required for HSE calculation > > Hi. > > Which is the output error message you get? > > > I am not too expert with HSE in QE, but I suppose the kpoints number is > quite large. > Maybe try to reduce the number of kpoints to see if u reproduce the REM > error. > Start with a small kpoint mesh and try to increase it gradually until > reaching convergence, I would say. > > HTH > With the best > federico > > > On Wed, Dec 12, 2018 at 9:35 AM LEUNG Clarence <[email protected] > <mailto:[email protected]>> wrote: > Dear QE users, > > 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: > > Estimated static dynamical RAM per process > 8.46 GB > > Estimated max dynamical RAM per process > 8.59 GB > > Estimated total dynamical RAM > 1099.85 GB > > I think 1099.85 GB RAM is so huge that it is not reasonable to afford. > > BTW, our server is 2 nodes, 128 threads? 256G RAM. The QE version is 6.3. > > And my input file is > > > &CONTROL > calculation='scf', > etot_conv_thr = 3.5D-6 , > forc_conv_thr = 4.0D-4 , > wf_collect = .true. , > verbosity='high', > / > &SYSTEM > ibrav=14, > celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0, > celldm(3)=1.3079965678d0, > celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, > celldm(6)=0.0000000000d0, > nat=63, > ntyp=2, > ecutwfc=50, > ecutrho=400, > input_dft='hse', > occupations='smearing', > smearing = 'gaussian' , > degauss = 0.002 , > vdw_corr = 'DFT-D3' , > nspin = 2 , > starting_magnetization(1) = 0.5 , > nqx1 = 1, > nqx2 = 1 , > nqx3 = 1 , > / > &ELECTRONS > conv_thr=1d-06, > mixing_beta=0.7d0, > mixing_mode ='local-TF', > / > &IONS > / > ATOMIC_SPECIES > C 12.010700d0 C_pbe_v1.2.uspp.F.UPF > P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF > ATOMIC_POSITIONS {crystal} > P 0.207062953 0.994563394 0.532135751 > P 0.042823633 0.994796583 0.465770116 > C 0.157559602 0.119473623 0.509211511 > C 0.092142096 0.120398444 0.486938482 > P 0.453113260 0.016237452 0.533698293 > P 0.289980002 0.986689982 0.464529400 > C 0.399646081 0.133053286 0.505994952 > C 0.335858066 0.117232823 0.482213070 > P 0.704320783 0.007706925 0.532982064 > P 0.538824580 0.008408401 0.468045855 > C 0.654037234 0.132822314 0.511474768 > C 0.587848371 0.135094109 0.489114957 > P 0.956731588 -0.000006745 0.532145072 > P 0.791554157 0.002228032 0.466394516 > C 0.907495292 0.125510515 0.509696521 > C 0.841931621 0.126642797 0.487430517 > P 0.208266817 0.243782922 0.529541853 > P 0.043965854 0.246589308 0.464392818 > C 0.158728245 0.369838186 0.509463992 > C 0.093217169 0.370873210 0.486709312 > P 0.424177849 0.286343852 0.516852430 > P 0.290089532 0.244400471 0.459582516 > C 0.349540011 0.348792825 0.487513040 > P 0.705574516 0.255089554 0.532107492 > P 0.542012221 0.260506971 0.464249905 > C 0.656129286 0.380833823 0.512136142 > C 0.590214180 0.381152001 0.490082742 > P 0.957108151 0.250073183 0.531244245 > P 0.792998637 0.251922321 0.464998669 > C 0.907321789 0.375462368 0.510050868 > C 0.841746979 0.376334296 0.487596817 > P 0.208402877 0.492352243 0.532960869 > P 0.043963546 0.496372026 0.465432581 > C 0.160144417 0.618157610 0.509696507 > C 0.094342113 0.619600026 0.487659242 > P 0.471073678 0.513328655 0.548894023 > P 0.309129724 0.486227608 0.474070256 > C 0.414925399 0.629235003 0.523346545 > C 0.350961159 0.616373438 0.499640968 > P 0.705395802 0.505478539 0.534378721 > P 0.537192856 0.506995560 0.474222102 > C 0.656825419 0.631333460 0.511436510 > C 0.590845794 0.632466501 0.490389008 > P 0.956482750 0.499986748 0.532254831 > P 0.791270143 0.501641183 0.466922839 > C 0.906923580 0.625196225 0.510129362 > C 0.841214140 0.626345388 0.488309739 > P 0.207667541 0.743674910 0.533472131 > P 0.043998636 0.744658734 0.465730512 > C 0.158052412 0.868776604 0.510578825 > C 0.092761413 0.869723388 0.488195850 > P 0.461194613 0.761061943 0.539728957 > P 0.299530254 0.737206731 0.471960596 > C 0.407654987 0.881987587 0.515312903 > C 0.343486860 0.870097791 0.492007540 > P 0.706175574 0.757137135 0.532107627 > P 0.539960743 0.756974729 0.469099032 > C 0.655720285 0.882343139 0.510585276 > C 0.589586421 0.883272199 0.489712695 > P 0.956945276 0.749651294 0.531828394 > P 0.791991567 0.752132650 0.465926241 > C 0.907222485 0.875386768 0.509910655 > C 0.841486983 0.876756958 0.488249976 > > K_POINTS crystal > 54 > 0 0.5447405 0.0000000 0.2222222 > 0.3333333 0 0.0000000 0.2222222 > 0.3333333 0.5447405 0.0000000 0.2222222 > -0.333333333 0.5447405000 0.0000000000 0.2222222 > 0 0 0.0000000 0.1111111 > 0.0000000000 0.0000000000 0.0000000000 0.0 > 0.0555555556 0.0000000000 0.0000000000 0.0 > 0.1111111111 0.0000000000 0.0000000000 0.0 > 0.1666666667 0.0000000000 0.0000000000 0.0 > 0.2222222222 0.0000000000 0.0000000000 0.0 > 0.2777777778 0.0000000000 0.0000000000 0.0 > 0.3333333333 0.0000000000 0.0000000000 0.0 > 0.3888888889 0.0000000000 0.0000000000 0.0 > 0.4444444444 0.0000000000 0.0000000000 0.0 > 0.5000000000 0.0000000000 0.0000000000 0.0 > 0.5000000000 0.0333333333 0.0000000000 0.0 > 0.5000000000 0.0666666667 0.0000000000 0.0 > 0.5000000000 0.1000000000 0.0000000000 0.0 > 0.5000000000 0.1333333333 0.0000000000 0.0 > 0.5000000000 0.1666666667 0.0000000000 0.0 > 0.5000000000 0.2000000000 0.0000000000 0.0 > 0.5000000000 0.2333333333 0.0000000000 0.0 > 0.5000000000 0.2666666667 0.0000000000 0.0 > 0.5000000000 0.3000000000 0.0000000000 0.0 > 0.5000000000 0.3333333333 0.0000000000 0.0 > 0.5000000000 0.3666666667 0.0000000000 0.0 > 0.5000000000 0.4000000000 0.0000000000 0.0 > 0.5000000000 0.4333333333 0.0000000000 0.0 > 0.5000000000 0.4666666667 0.0000000000 0.0 > 0.5000000000 0.5000000000 0.0000000000 0.0 > 0.4444444444 0.5000000000 0.0000000000 0.0 > 0.3888888889 0.5000000000 0.0000000000 0.0 > 0.3333333333 0.5000000000 0.0000000000 0.0 > 0.2777777778 0.5000000000 0.0000000000 0.0 > 0.2222222222 0.5000000000 0.0000000000 0.0 > 0.1666666667 0.5000000000 0.0000000000 0.0 > 0.1111111111 0.5000000000 0.0000000000 0.0 > 0.0555555556 0.5000000000 0.0000000000 0.0 > 0.0000000000 0.5000000000 0.0000000000 0.0 > 0.0000000000 0.4666666667 0.0000000000 0.0 > 0.0000000000 0.4333333333 0.0000000000 0.0 > 0.0000000000 0.4000000000 0.0000000000 0.0 > 0.0000000000 0.3666666667 0.0000000000 0.0 > 0.0000000000 0.3333333333 0.0000000000 0.0 > 0.0000000000 0.3000000000 0.0000000000 0.0 > 0.0000000000 0.2666666667 0.0000000000 0.0 > 0.0000000000 0.2333333333 0.0000000000 0.0 > 0.0000000000 0.2000000000 0.0000000000 0.0 > 0.0000000000 0.1666666667 0.0000000000 0.0 > 0.0000000000 0.1333333333 0.0000000000 0.0 > 0.0000000000 0.1000000000 0.0000000000 0.0 > 0.0000000000 0.0666666667 0.0000000000 0.0 > 0.0000000000 0.0333333333 0.0000000000 0.0 > 0.0000000000 0.0000000000 0.0000000000 0.0 > > Thanks in advance. > > LIANG Xiongyi > City University of Hong Kong > > _______________________________________________ > users mailing list > [email protected]<mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > Federico IORI > > Computational material scientist > > Paris-Saclay Research Center > > 1 chemin de la Porte des Loges< > https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045 > > > Les Loges en Josas ? 78354 Jouy en Josas cedex > Mail: [email protected]<mailto:[email protected]> > > Phone: +33 7 621 605 15 > > [ > https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr > ] > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20181212/c8e07893/attachment-0001.html > > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. 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