In other words, if you want to take it nice and easy you should use
max_seconds with a reasonably low value to avoid failures and then
restart the calculation as many times as necessary. Remember also to
copy the content of outdir at the end of each calculation before
restarting, so you have a usable restart point if something goes wrong.
HTH
Giuseppe
Quoting Paolo Giannozzi <[email protected]>:
It is not that simple: restarting from an interrupted calculation is
guaranteed to work only if the previous run was cleanly stopped,
that is: using either "max_seconds" or creating a *.EXIT file
Paolo
On 18/08/2024 15:55, Ramesh Kumar Kamadurai via users wrote:
Dear Wenusara
Check quantum espresso input file description page for PW.x
calculations to restart the calculations where it stopped. If you
are impatient then use restart_mode = 'restart' instead of default
string 'scratch'.
Regards
Ramesh
Assistant Professor
GITAM University
India
On Sun, Aug 18, 2024, 8:25 AM wenusaras <[email protected]
<mailto:[email protected]>> wrote:
Dear QE Users,
I've been experiencing system shutdowns due to building maintenance,
which often interrupts long-running SCF calculations. My calculations
can take several days to complete, making these interruptions quite
disruptive.
I'm reaching out to inquire about the possibility of restarting these
calculations from the point of interruption.
Could you please suggest appropriate restart commands or procedures to
pick up where I left off?
Any guidance you can provide would be greatly appreciated.
-- Thank You
Wenusara Satheekshana
Graduate Researcher, University of Moratuwa, Sri Lanka.
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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]
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE
https://agenda.infn.it/event/39573/
_______________________________________________
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]
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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]
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