[QE-users] calculation stops after bfgs step without writing atom coordinates

[Antonio Cammarata]

Dear Daniel,

thanks for your advice. I am new to QE and I didn't know about the gamma 
option. I guess that it uses only real variables, that's why it should 
halve the CPU and memory requirements. I wonder if there exists a gamma 
version of the pw.x executable which can be obtained by suitable 
settings in the makefile. With the gamma option you suggested I managed 
to run the calculation with 512 atoms.

Antonio

Il 31. 05. 24 9:13, Daniel Rothchild ha scritto:
> Also, you said you're doing a gamma-only calculation, but I don't see 
> the line "gamma-point specific algorithms are used" in your output 
> file, which suggests you may be manually specifying a 1x1x1 kpoint 
> grid instead of using "K_POINTS gamma". The latter roughly halves CPU 
> and memory requirements compared to the former 
> (https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1528)
>
> Daniel Rothchild
>
> On Thu, May 30, 2024 at 11:59 PM Kazume NISHIDATE 
> <nisidate at iwate-u.ac.jp> wrote:
>
>     Dear Antonio Cammarata
>
>     Did you set an ‘artificial number’ for the number of bands (nbnd)?
>
>     In your output file, the energy of the top four bands are
>         -3.4287  -3.4224  -3.4224  -3.4063
>
>     While the Fermi energy is    -3.2274 ev.
>
>     Then the occupation numbers at the top four bands are
>          0.8144   0.8074   0.8074   0.7882
>
>     This means that the system has no conduction bands.
>     Wrong setting.
>
>     Do not specify the nbnd and just use the default setting.
>
>
>
>     > 2024/05/30 16:02、Antonio Cammarata via users
>     <users at lists.quantum-espresso.org>のメール:
>     >
>     > Dear all,
>     >
>     > I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on
>     3 nodes using 32 cores per node, where each node has 256 GB RAM.
>     The system is a cluster of 512 Si atoms, so only the gamma point
>     is used. After the scf, forces on atoms are written but then the
>     calculation stops without writing the new atomic positions.
>     Please, attached you find the output in the case more details are
>     needed. Could you suggest some optimal parameters for the
>     parallelization (for the input and the command line) to avoid the
>     memory issue? I guess that this would help to solve also this issue
>     >
>     >
>     https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html
>     >
>     > Thanks a lot in advance for your kind help.
>     >
>     > Antonio
>     >
>     > --
>     > _______________________________________________
>     > doc. Antonio Cammarata, PhD in Physics
>     > Associate Professor in Applied Physics
>     > Advanced Materials Group
>     > Department of Control Engineering - KN:G-204
>     > Faculty of Electrical Engineering
>     > Czech Technical University in Prague
>     > Karlovo Náměstí, 13
>     > 121 35, Prague 2, Czech Republic
>     > Phone: +420 224 35 5711
>     > Fax:   +420 224 91 8646
>     > ORCID: orcid.org/0000-0002-5691-0682
>     <http://orcid.org/0000-0002-5691-0682>
>     > WoS ResearcherID: A-4883-2014
>     > <qe.out>_______________________________________________
>     > 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 users at lists.quantum-espresso.org
>     > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>     西館数芽
>     Kazume NISHIDATE Ph.D
>
>     Department of Systems Innovation Engineering,
>     Graduate School of Science and Engineering, Iwate University
>     4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
>     Phone:+81-19-621-6391
>     kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
>     https://sites.google.com/site/nisidatelab/
>
>     _______________________________________________
>     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 users at lists.quantum-espresso.org
>     https://lists.quantum-espresso.org/mailman/listinfo/users
>
-- 
_______________________________________________
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
ResercherID: A-4883-2014
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240601/9c8473a5/attachment.html>