[QE-users] Huge RAM required for HSE calculation

Paolo Giannozzi p.giannozzi at gmail.com
Wed Dec 12 13:16:13 CET 2018


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 <alex.durie at open.ac.uk> 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 <liangxy123 at hotmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] ??:  Huge RAM required for HSE calculation
> Message-ID:
>         <
> TY2PR04MB3630E51D9DCFAE413EF0002293A70 at 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 <users-bounces at lists.quantum-espresso.org> ?? IORI, Federico <
> federico.iori at airliquide.com>
> ????: 2018?12?12? 16:44
> ???: users at lists.quantum-espresso.org
> ??: 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 <liangxy123 at hotmail.com
> <mailto: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
>
> _______________________________________________
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>
> --
> 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<mailto:federico.iori at airliquide.com>
>
> Phone: +33 7 621 605 15
>
> [
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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