[QE-users] Huge RAM required for HSE calculation
IORI, Federico
federico.iori at airliquide.com
Wed Dec 12 09:44:12 CET 2018
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 <liangxy123 at hotmail.com>
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
> users at lists.quantum-espresso.org
> 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: federico.iori at airliquide.com
Phone: +33 7 621 605 15
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181212/4a846c1c/attachment.html>
More information about the users
mailing list