[QE-users] [SPAM] outRelax001.txt
Paolo Giannozzi
paolo.giannozzi at uniud.it
Thu Apr 18 15:08:53 CEST 2024
I confirm: it runs on 2 nodes with 4 GPUs (of a big machine)
Paolo
On 17/04/2024 16:45, Paolo Giannozzi wrote:
> I think it is just a problem of memory: it's a rather big job
>
> Paolo
>
> PS: 'dft-d3' or 'DFT-D3', 'dft-D3' is not recognized (note the warning
> in the output)
>
> On 17/04/2024 11:20, Vor st via users wrote:
>> Dear users and developers,
>> &CONTROL
>> calculation = 'relax'
>> etot_conv_thr = 6.0000000000d-05
>> forc_conv_thr = 1.0000000000d-04
>> outdir = './out/'
>> prefix = 'aiida'
>> pseudo_dir = './pseudo/'
>> tprnfor = .true.
>> tstress = .true.
>> verbosity = 'high'
>> tprnfor = .true.
>> tstress = .true.
>> verbosity = 'high'
>> tefield = .true.
>> dipfield = .true.
>> wf_collect = .true.
>> !max_seconds = 64800
>> /
>> &SYSTEM
>> degauss = 0.02
>> ecutrho = 5.0000000000d+02
>> ecutwfc = 5.0000000000d+01
>> ibrav = 0
>> nat = 192
>> !nosym = .true.
>> !nspin = 2
>> ntyp = 2
>> occupations = 'smearing'
>> smearing = 'gaussian'
>> vdw_corr = 'dft-D3'
>> edir = 3
>> emaxpos = 0.85
>> eopreg = 0.0357419858
>> eamp = 0.0
>> /
>> &ELECTRONS
>> !conv_thr = 1.2000000000d-09
>> electron_maxstep = 300
>> mixing_beta = 4.0000000000d-01
>> /
>> &ions
>> /
>> &cell
>> /
>> ATOMIC_SPECIES
>> O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
>> Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF
>> ATOMIC_POSITIONS crystal
>> O 0.0000000000 0.0000000000 0.0000000000 0 0 0
>> O 0.0000000000 0.2500000000 0.0000000000 0 0 0
>> O 0.0000000000 0.5000000000 0.0000000000 0 0 0
>> O 0.0000000000 0.7500000000 0.0000000000 0 0 0
>> O 0.2500000000 0.0000000000 0.0000000000 0 0 0
>> O 0.2500000000 0.2500000000 0.0000000000 0 0 0
>> O 0.2500000000 0.5000000000 0.0000000000 0 0 0
>> O 0.2500000000 0.7500000000 0.0000000000 0 0 0
>> O 0.5000000000 0.0000000000 0.0000000000 0 0 0
>> O 0.5000000000 0.2500000000 0.0000000000 0 0 0
>> O 0.5000000000 0.5000000000 0.0000000000 0 0 0
>> O 0.5000000000 0.7500000000 0.0000000000 0 0 0
>> O 0.7500000000 0.0000000000 0.0000000000 0 0 0
>> O 0.7500000000 0.2500000000 0.0000000000 0 0 0
>> O 0.7500000000 0.5000000000 0.0000000000 0 0 0
>> O 0.7500000000 0.7500000000 0.0000000000 0 0 0
>> Ti 0.8750000000 0.0000000000 0.0145140000 0 0 0
>> Ti 0.8750000000 0.2500000000 0.0145140000 0 0 0
>> Ti 0.8750000000 0.5000000000 0.0145140000 0 0 0
>> Ti 0.8750000000 0.7500000000 0.0145140000 0 0 0
>> Ti 0.1250000000 0.0000000000 0.0145140000 0 0 0
>> Ti 0.1250000000 0.2500000000 0.0145140000 0 0 0
>> Ti 0.1250000000 0.5000000000 0.0145140000 0 0 0
>> Ti 0.1250000000 0.7500000000 0.0145140000 0 0 0
>> Ti 0.3750000000 0.0000000000 0.0145140000 0 0 0
>> Ti 0.3750000000 0.2500000000 0.0145140000 0 0 0
>> Ti 0.3750000000 0.5000000000 0.0145140000 0 0 0
>> Ti 0.3750000000 0.7500000000 0.0145140000 0 0 0
>> Ti 0.6250000000 0.0000000000 0.0145140000 0 0 0
>> Ti 0.6250000000 0.2500000000 0.0145140000 0 0 0
>> Ti 0.6250000000 0.5000000000 0.0145140000 0 0 0
>> Ti 0.6250000000 0.7500000000 0.0145140000 0 0 0
>> O 0.1250000000 0.1250000000 0.0290280000 0 0 0
>> O 0.1250000000 0.3750000000 0.0290280000 0 0 0
>> O 0.1250000000 0.6250000000 0.0290280000 0 0 0
>> O 0.1250000000 0.8750000000 0.0290280000 0 0 0
>> O 0.3750000000 0.1250000000 0.0290280000 0 0 0
>> O 0.3750000000 0.3750000000 0.0290280000 0 0 0
>> O 0.3750000000 0.6250000000 0.0290280000 0 0 0
>> O 0.3750000000 0.8750000000 0.0290280000 0 0 0
>> O 0.6250000000 0.1250000000 0.0290280000 0 0 0
>> O 0.6250000000 0.3750000000 0.0290280000 0 0 0
>> O 0.6250000000 0.6250000000 0.0290280000 0 0 0
>> O 0.6250000000 0.8750000000 0.0290280000 0 0 0
>> O 0.8750000000 0.1250000000 0.0290280000 0 0 0
>> O 0.8750000000 0.3750000000 0.0290280000 0 0 0
>> O 0.8750000000 0.6250000000 0.0290280000 0 0 0
>> O 0.8750000000 0.8750000000 0.0290280000 0 0 0
>> O 0.8750000000 0.0000000000 0.0853770000 0 0 0
>> O 0.8750000000 0.2500000000 0.0853770000 0 0 0
>> O 0.8750000000 0.5000000000 0.0853770000 0 0 0
>> O 0.8750000000 0.7500000000 0.0853770000 0 0 0
>> O 0.1250000000 0.0000000000 0.0853770000 0 0 0
>> O 0.1250000000 0.2500000000 0.0853770000 0 0 0
>> O 0.1250000000 0.5000000000 0.0853770000 0 0 0
>> O 0.1250000000 0.7500000000 0.0853770000 0 0 0
>> O 0.3750000000 0.0000000000 0.0853770000 0 0 0
>> O 0.3750000000 0.2500000000 0.0853770000 0 0 0
>> O 0.3750000000 0.5000000000 0.0853770000 0 0 0
>> O 0.3750000000 0.7500000000 0.0853770000 0 0 0
>> O 0.6250000000 0.0000000000 0.0853770000 0 0 0
>> O 0.6250000000 0.2500000000 0.0853770000 0 0 0
>> O 0.6250000000 0.5000000000 0.0853770000 0 0 0
>> O 0.6250000000 0.7500000000 0.0853770000 0 0 0
>> Ti 0.1250000000 0.1250000000 0.0998910000 0 0 0
>> Ti 0.1250000000 0.3750000000 0.0998910000 0 0 0
>> Ti 0.1250000000 0.6250000000 0.0998910000 0 0 0
>> Ti 0.1250000000 0.8750000000 0.0998910000 0 0 0
>> Ti 0.3750000000 0.1250000000 0.0998910000 0 0 0
>> Ti 0.3750000000 0.3750000000 0.0998910000 0 0 0
>> Ti 0.3750000000 0.6250000000 0.0998910000 0 0 0
>> Ti 0.3750000000 0.8750000000 0.0998910000 0 0 0
>> Ti 0.6250000000 0.1250000000 0.0998910000 0 0 0
>> Ti 0.6250000000 0.3750000000 0.0998910000 0 0 0
>> Ti 0.6250000000 0.6250000000 0.0998910000 0 0 0
>> Ti 0.6250000000 0.8750000000 0.0998910000 0 0 0
>> Ti 0.8750000000 0.1250000000 0.0998910000 0 0 0
>> Ti 0.8750000000 0.3750000000 0.0998910000 0 0 0
>> Ti 0.8750000000 0.6250000000 0.0998910000 0 0 0
>> Ti 0.8750000000 0.8750000000 0.0998910000 0 0 0
>> O 0.0000000000 0.1250000000 0.1144060000 0 0 0
>> O 0.0000000000 0.3750000000 0.1144060000 0 0 0
>> O 0.0000000000 0.6250000000 0.1144060000 0 0 0
>> O 0.0000000000 0.8750000000 0.1144060000 0 0 0
>> O 0.2500000000 0.1250000000 0.1144060000 0 0 0
>> O 0.2500000000 0.3750000000 0.1144060000 0 0 0
>> O 0.2500000000 0.6250000000 0.1144060000 0 0 0
>> O 0.2500000000 0.8750000000 0.1144060000 0 0 0
>> O 0.5000000000 0.1250000000 0.1144060000 0 0 0
>> O 0.5000000000 0.3750000000 0.1144060000 0 0 0
>> O 0.5000000000 0.6250000000 0.1144060000 0 0 0
>> O 0.5000000000 0.8750000000 0.1144060000 0 0 0
>> O 0.7500000000 0.1250000000 0.1144060000 0 0 0
>> O 0.7500000000 0.3750000000 0.1144060000 0 0 0
>> O 0.7500000000 0.6250000000 0.1144060000 0 0 0
>> O 0.7500000000 0.8750000000 0.1144060000 0 0 0
>> O 0.1250000000 0.1250000000 0.1707550000 1 1 1
>> O 0.1250000000 0.3750000000 0.1707550000 1 1 1
>> O 0.1250000000 0.6250000000 0.1707550000 1 1 1
>> O 0.1250000000 0.8750000000 0.1707550000 1 1 1
>> O 0.3750000000 0.1250000000 0.1707550000 1 1 1
>> O 0.3750000000 0.3750000000 0.1707550000 1 1 1
>> O 0.3750000000 0.6250000000 0.1707550000 1 1 1
>> O 0.3750000000 0.8750000000 0.1707550000 1 1 1
>> O 0.6250000000 0.1250000000 0.1707550000 1 1 1
>> O 0.6250000000 0.3750000000 0.1707550000 1 1 1
>> O 0.6250000000 0.6250000000 0.1707550000 1 1 1
>> O 0.6250000000 0.8750000000 0.1707550000 1 1 1
>> O 0.8750000000 0.1250000000 0.1707550000 1 1 1
>> O 0.8750000000 0.3750000000 0.1707550000 1 1 1
>> O 0.8750000000 0.6250000000 0.1707550000 1 1 1
>> O 0.8750000000 0.8750000000 0.1707550000 1 1 1
>> Ti 0.0000000000 0.1250000000 0.1852690000 1 1 1
>> Ti 0.0000000000 0.3750000000 0.1852690000 1 1 1
>> Ti 0.0000000000 0.6250000000 0.1852690000 1 1 1
>> Ti 0.0000000000 0.8750000000 0.1852690000 1 1 1
>> Ti 0.2500000000 0.1250000000 0.1852690000 1 1 1
>> Ti 0.2500000000 0.3750000000 0.1852690000 1 1 1
>> Ti 0.2500000000 0.6250000000 0.1852690000 1 1 1
>> Ti 0.2500000000 0.8750000000 0.1852690000 1 1 1
>> Ti 0.5000000000 0.1250000000 0.1852690000 1 1 1
>> Ti 0.5000000000 0.3750000000 0.1852690000 1 1 1
>> Ti 0.5000000000 0.6250000000 0.1852690000 1 1 1
>> Ti 0.5000000000 0.8750000000 0.1852690000 1 1 1
>> Ti 0.7500000000 0.1250000000 0.1852690000 1 1 1
>> Ti 0.7500000000 0.3750000000 0.1852690000 1 1 1
>> Ti 0.7500000000 0.6250000000 0.1852690000 1 1 1
>> Ti 0.7500000000 0.8750000000 0.1852690000 1 1 1
>> O 0.0000000000 0.0000000000 0.1997830000 1 1 1
>> O 0.0000000000 0.2500000000 0.1997830000 1 1 1
>> O 0.0000000000 0.5000000000 0.1997830000 1 1 1
>> O 0.0000000000 0.7500000000 0.1997830000 1 1 1
>> O 0.2500000000 0.0000000000 0.1997830000 1 1 1
>> O 0.2500000000 0.2500000000 0.1997830000 1 1 1
>> O 0.2500000000 0.5000000000 0.1997830000 1 1 1
>> O 0.2500000000 0.7500000000 0.1997830000 1 1 1
>> O 0.5000000000 0.0000000000 0.1997830000 1 1 1
>> O 0.5000000000 0.2500000000 0.1997830000 1 1 1
>> O 0.5000000000 0.5000000000 0.1997830000 1 1 1
>> O 0.5000000000 0.7500000000 0.1997830000 1 1 1
>> O 0.7500000000 0.0000000000 0.1997830000 1 1 1
>> O 0.7500000000 0.2500000000 0.1997830000 1 1 1
>> O 0.7500000000 0.5000000000 0.1997830000 1 1 1
>> O 0.7500000000 0.7500000000 0.1997830000 1 1 1
>> O 0.0000000000 0.1250000000 0.2561320000 1 1 1
>> O 0.0000000000 0.3750000000 0.2561320000 1 1 1
>> O 0.0000000000 0.6250000000 0.2561320000 1 1 1
>> O 0.0000000000 0.8750000000 0.2561320000 1 1 1
>> O 0.2500000000 0.1250000000 0.2561320000 1 1 1
>> O 0.2500000000 0.3750000000 0.2561320000 1 1 1
>> O 0.2500000000 0.6250000000 0.2561320000 1 1 1
>> O 0.2500000000 0.8750000000 0.2561320000 1 1 1
>> O 0.5000000000 0.1250000000 0.2561320000 1 1 1
>> O 0.5000000000 0.3750000000 0.2561320000 1 1 1
>> O 0.5000000000 0.6250000000 0.2561320000 1 1 1
>> O 0.5000000000 0.8750000000 0.2561320000 1 1 1
>> O 0.7500000000 0.1250000000 0.2561320000 1 1 1
>> O 0.7500000000 0.3750000000 0.2561320000 1 1 1
>> O 0.7500000000 0.6250000000 0.2561320000 1 1 1
>> O 0.7500000000 0.8750000000 0.2561320000 1 1 1
>> Ti 0.0000000000 0.0000000000 0.2706460000 1 1 1
>> Ti 0.0000000000 0.2500000000 0.2706460000 1 1 1
>> Ti 0.0000000000 0.5000000000 0.2706460000 1 1 1
>> Ti 0.0000000000 0.7500000000 0.2706460000 1 1 1
>> Ti 0.2500000000 0.0000000000 0.2706460000 1 1 1
>> Ti 0.2500000000 0.2500000000 0.2706460000 1 1 1
>> Ti 0.2500000000 0.5000000000 0.2706460000 1 1 1
>> Ti 0.2500000000 0.7500000000 0.2706460000 1 1 1
>> Ti 0.5000000000 0.0000000000 0.2706460000 1 1 1
>> Ti 0.5000000000 0.2500000000 0.2706460000 1 1 1
>> Ti 0.5000000000 0.5000000000 0.2706460000 1 1 1
>> Ti 0.5000000000 0.7500000000 0.2706460000 1 1 1
>> Ti 0.7500000000 0.0000000000 0.2706460000 1 1 1
>> Ti 0.7500000000 0.2500000000 0.2706460000 1 1 1
>> Ti 0.7500000000 0.5000000000 0.2706460000 1 1 1
>> Ti 0.7500000000 0.7500000000 0.2706460000 1 1 1
>> O 0.8750000000 0.0000000000 0.2851600000 1 1 1
>> O 0.8750000000 0.2500000000 0.2851600000 1 1 1
>> O 0.8750000000 0.5000000000 0.2851600000 1 1 1
>> O 0.8750000000 0.7500000000 0.2851600000 1 1 1
>> O 0.1250000000 0.0000000000 0.2851600000 1 1 1
>> O 0.1250000000 0.2500000000 0.2851600000 1 1 1
>> O 0.1250000000 0.5000000000 0.2851600000 1 1 1
>> O 0.1250000000 0.7500000000 0.2851600000 1 1 1
>> O 0.3750000000 0.0000000000 0.2851600000 1 1 1
>> O 0.3750000000 0.2500000000 0.2851600000 1 1 1
>> O 0.3750000000 0.5000000000 0.2851600000 1 1 1
>> O 0.3750000000 0.7500000000 0.2851600000 1 1 1
>> O 0.6250000000 0.0000000000 0.2851600000 1 1 1
>> O 0.6250000000 0.2500000000 0.2851600000 1 1 1
>> O 0.6250000000 0.5000000000 0.2851600000 1 1 1
>> O 0.6250000000 0.7500000000 0.2851600000 1 1 1
>> K_POINTS automatic
>> 3 3 2 0 0 0
>> CELL_PARAMETERS angstrom
>> 15.0734840000 0.0000000000 0.0000000000
>> 0.0000000000 15.0734840000 0.0000000000
>> 0.0000000000 0.0000000000 27.9783000000
>> I have problem with calculation, it stops after 2nd iteration with
>> message:
>> iteration # 2 ecut= 50.00 Ry beta= 0.40
>> Davidson diagonalization with overlap
>> ---- Real-time Memory Report at c_bands before calling an iterative
>> solver
>> 3039 MiB given to the printing process from OS
>> 1923 MiB allocation reported by mallinfo(arena+hblkhd)
>> 63989 MiB available memory on the node where the printing
>> process lives
>> ------------------
>> Is there any solutions, like parallelization by k points
>> or G-vectors, npools,ndiag
>> #SBATCH --nodes=1
>> #SBATCH -n 56
>> export MKL_NUM_THREADS=1
>> export OMP_NUM_THREADS=1
>> 128 gb RAM 48 streams
>> Bes regards,
>> --
>> Vorobyev Stepan
>> ITMO university , Infochemistry science centre
>>
>> _______________________________________________
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>> people and expresses its concerns about the devastating
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>> country and on the free and peaceful scientific, cultural,
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>> _______________________________________________
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>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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