[Pw_forum] pwscf restart problem

[Paolo Giannozzi]

There shouldn't be any problem in restarting twice on N times
the same calculation, but since restart is tricky and it doesn't
always succeeds, the more times you restart, the more times you
risk a failure. Note that restart in 5.1 version and following 
works in a different way: you have to perform a clean stop of
the running code, with "max_seconds" or creating a *.EXIT file,
in order to be able to restart.

P.

On Tue, 2014-06-03 at 17:03 +0530, manchugh at iitk.ac.in wrote:
> Dear QE users
> 
> I am running a relax calculation for 5x5 unit cell. Due to less number of
> available processors, I had to restart the calculation twice after the
> walltime exceeds the limit. For the first time, I made copy of my first
> input file with some another name and changed the restart_mode from
> "from_scratch" to "restart". It worked perfectly.
> For the second time also, I made copy of my second input file with some
> another name and ran it. But for the second restart, calculation has been
> stopped at iteration 1. Is it wrong to do restart the calculation twice.
> 
> Thanks for any help
> Regards