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
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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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
