[QE-users] Huge RAM required for HSE calculation
Alex.Durie
alex.durie at open.ac.uk
Wed Dec 12 12:13:30 CET 2018
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
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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
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Paris-Saclay Research Center
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