[QE-users] Memory issues using pw.x

[Joe Page]

Dear Giuseppe,

Here is the input file I want to run:
&CONTROL
                title = 'In2Se3'
                calculation = 'scf',
                verbosity = 'high',
                outdir = './',
                pseudo_dir = '/home/ph/phjp2/Psuedopotential_files',
                prefix = 'In2Se3_beta3R_Bulk_PBE_SOC_PAW_Fixed_ibrav_5_out',
                disk_io = 'high',
                restart_mode = 'from_scratch'
/
&SYSTEM
                ibrav = 5,
celldm(1) =     18.61578036
celldm(4) =      0.91627911
    nat = 5
    ntyp = 2
                ecutwfc = 70,
                ecutrho = 600,
                occupations = 'fixed',
                vdw_corr = 'grimme-d3'
                input_dft = "b3lpv1r",
                noncolin = .true
                lspinorb = .true
                nbnd = 60
/
&ELECTRONS
                conv_thr = 1.D-8
/
ATOMIC_SPECIES
Se 34.00 Se_ONCV_PBE-1.1.upf
In 49.00 In_ONCV_PBE-1.1.upf
K_POINTS automatic
7 7 5 0 0 0
ATOMIC_POSITIONS { angstrom }
Se           -0.0993938971        0.1012574621        6.1581205918
In            1.9470115521       -1.0456897715       26.6217360387
Se            0.2247971585       -0.2376878968       -0.1655724739
In           -0.1239292111       -2.2289160682        1.7398283120
Se            1.9356313130       -1.0739556190        3.0694920622

And here is the estimated RAM required, from the .out file:

     Estimated static dynamical RAM per process >     680.35 MB

     Estimated max dynamical RAM per process >     681.61 MB

     Estimated total dynamical RAM >      79.88 GB

The pw.x file that is working has similar number to the above parameters.

Hope this helps, and if there is anymore you need just let me know.

Thank you,
Joe

From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Date: Friday, 20 January 2023 at 11:23
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Memory issues using pw.x
** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY **

** Be wary of links or attachments, especially if the email is unsolicited or you don't recognise the sender's email address. **

Dear Joseph
Impossible to say more without seeing your input and knowing your
available resources.
Is the estimate printed close to the beginning of the pw.x output, like this

      Estimated max dynamical RAM per process >       1.51 GB

      Estimated total dynamical RAM >      48.27 GB

compatible with the available resources you asked the resource/queue manager?
HTH
Giuseppe

Quoting Joe Page <J.Page3 at lboro.ac.uk>:

> Hi,
>
> I am sending this message as I am running into some issues when
> trying to perform a pw.x calculation.
>
> I am using a hybrid approach, with the flag input_dft = b3lpyv1r.
> The first SCF calculation can be performed, however when it comes to
> introducing the hybrid correction the program stops with the mpi
> exit code 9 error.
>
> I am running this on a HPC, and I am using 100+ processors. I am
> also using the pw.x -pd .true flag in the command line.
>
> I normally up the number of processors needed when I encounter this
> issue, however I have a similar calculations, similar structure but
> same hybrid correction, that uses a lot less processors to run.
>
> Is there something I am missing?
>
> Thank you for your help, and if there is anything else I can provide
> that will aid in this request I will try to provide it.
>
> Thanks you again
>
> Joseph Page
> Research Associate
> Department of Physics
> Loughborough University
> j.page3 at lboro.ac.uk



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>

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