Dear Joseph
First thing first, as you are using norm-conserving pseudopotentials
(and this is good for hybrid exact-exchange functionals), you don't
need to specify ecutrho that is fixed at ecutwfc*4. You should specify
ecutfock instead, ranging from ecutfock=ecutwfc (good enough for
geometry optimizations) and ecutfock=2*ecutwfc (accurate for
properties). This saves a lot of computational resources. It doesn't
matter that the GGA (i.e., non hybrid) calculation works, nor that the
first scf step is performed (the first step is a GGA one). The problem
may arise when the code makes the first attempt to calculate EXX with
the ACE algorithm.
HTH
Giuseppe
Quoting Joe Page <[email protected]>:
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 <[email protected]> on behalf of
Giuseppe Mattioli <[email protected]>
Date: Friday, 20 January 2023 at 11:23
To: Quantum ESPRESSO users Forum <[email protected]>
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
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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 <[email protected]>:
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
[email protected]
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: <[email protected]>
_______________________________________________
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<http://www.max-centre.eu>)
users mailing list [email protected]
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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: <[email protected]>
_______________________________________________
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
