[QE-users] Restarting MD calculation from previous interrupted run

[Paolo Giannozzi]

You can restart from an interrupted MD run, but
- your previous run must have been cleanly stopped, e.g., using input 
option "max_seconds", not just crashing when the time limit was 
exceeded, and
- you have to set the input option "restart_mode" to 'restart'

Paolo

On 11/02/2023 05:38, SPPU/05097P/2021 OYOMO BILL C wrote:
> 
> Hello everyone,
> I have tried restarting an MD calculations from previous run after it 
> stopped due to the exceeded wall time but the calculation starts from 
> scratch. So my question is, can MD calculations be restarted from 
> previous runs? if not what are the internal parallelization settings in 
> qe input file to speed up the calculation and finish within the 48 hrs 
> wall time specified. I have attached the input file and the submission 
> script used to submit the calculation on psc.
> Kind Regards.
> 
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216