Dear Giuseppe, Thanks for your suggestions. I will try it.
LIANG Xiongyi ________________________________ 发件人: users <[email protected]> 代表 Giuseppe Mattioli <[email protected]> 发送时间: 2018年12月12日 18:53 收件人: [email protected] 主题: Re: [QE-users] 答复: Huge RAM required for HSE calculation Dear LIANG Xiongyi Indeed, your calculation DOES REQUIRE a huge amount of memory!!! You may try to reduce it by: 1) Using norm conserving pseudopotential, so that you reduce ecutrho and work with a faster and well-tested algorithm. 2) using ecutfock=1~2*ecutwfc (you can do it only with NC PPs, afaik). This has a great impact on memory usage. You may test it with a smaller system, but as a rule of thumb ecutfock=ecutwfc is a fast and good choice for geometry optimizations, and ecutfock=1.5~2.0*ecutwfc is a sensible choice for properties calculation. If you are desperate and you want a more than decent EXX correction use ecutfock=ecutwfc and calculate your band structure with the minimum requirement of memory. If the calculation is unstable you can progressively raise ecutfock. 3) it is not directly related to memory requirements, but adaptive_thr=.true. makes the calulation of inner loops faster. HTH Giuseppe Quoting LEUNG Clarence <[email protected]>: > 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 > ________________________________ > 发件人: users <[email protected]> 代表 IORI, > Federico <[email protected]> > 发送时间: 2018年12月12日 16:44 > 收件人: [email protected] > 主题: 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] GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ users mailing list [email protected] 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