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

SPPU/05097P/2021 OYOMO BILL C billclintone44 at students.tukenya.ac.ke
Sat Feb 11 05:38:19 CET 2023


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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