Try to use max_seconds anyway. A clean termination of the program
always guarantees a cleaner and better restart!
Best
Giuseppe
Quoting Abhirup Patra <abhir...@sas.upenn.edu>:
Thank you very much. This is very helpful. I will try with 6.6 then.
Best,
Abhirup
----------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania
On Mon, Dec 7, 2020 at 11:33 AM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
Dear Abhirup
AFAIK, you can restart a pw.x calculation only if the previous run has
a clean exit. If you need more time than that allowed by queues, then
you should use the max_seconds option (with a max_seconds slightly
lower than the expected queue walltime, because the code must have the
time to finish what it is doing and to save all files for restart) to
induce a clean exit of the code. Maybe this has been changed in the
latest 6.6 version, but even in this case I do not know whether a
"broken" BOMD calculation can be restarted or not.
HTH
Giuseppe
Quoting Abhirup Patra <abhir...@sas.upenn.edu>:
> Dear Users and Developers,
>
> I am trying to restart a BOMD calculation with QE-6.4.1 for metal which
was
> stopped initially due to walltime. I am using the "restart" tag and the
> same input as the initial run, however, I am getting the following error
-
>
>
> Program aborted. Backtrace:
> PARSE_ERR
> 81 runParser
>
> Is there anything else I should be doing? Does wall time exceed
considered
> as a "proper stop" for BOMD?
>
> Best,
> Abhirup
>
>
----------------------------------------------------------------------------------------------
> Abhirup Patra
> Postdoctoral Research Fellow
> Department of Chemistry
> University of Pennsylvania
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.matti...@ism.cnr.it>
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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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: <giuseppe.matti...@ism.cnr.it>
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
