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,
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
Dear Lorenzo,
When I asked this question I thought about restarting the calculation from
the one with forced occupations = 'from_input' letting the system choose
its desired spin multiplicity with occupations = 'smearing'. Will play
around with this.
Thank you a lot for the help!
--
Best
Dear Alex,
What do you mean with higher precision? Decreasing the threshold of the
self-consistent cycle (i.e. ‘conv_thr’ in the ‘ELECTRONS’ tag)?
In this case you can add in ‘ELECTRONS’ the flags:
startingpot=‘file’
startingwfc=‘file’
If you instead mean increasing the cutoff on wfc, I don’t
Hello dear users and developers of QE!
Can please somebody advise on how to restart the calculation when you
successfully finish SCF calculation but want to re-run it with higher
precision starting with the previously generated wavefunctions?
I tried restarting_mode = 'restart' but as I
