[QE-users] [SPAM] outRelax001.txt
Paolo Giannozzi
paolo.giannozzi at uniud.it
Wed Apr 17 16:45:02 CEST 2024
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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> _______________________________________________
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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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