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 �C 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]
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