[QE-users] Cannot restart pw.x for BOMD calculation

[Giuseppe Mattioli]

Try to use max_seconds anyway. A clean termination of the program  
always guarantees a cleaner and better restart!
Best
Giuseppe

Quoting Abhirup Patra <abhirupp at 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.mattioli at 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 <abhirupp at 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.mattioli at ism.cnr.it>
>>
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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.mattioli at ism.cnr.it>