[Pw_forum] Restarting PWSCF - usability issues

Konstantin Kudin konstantin_kudin at yahoo.com
Thu Mar 11 20:23:08 CET 2004

--- Paolo Giannozzi <giannozz at nest.sns.it> wrote:

> Car-Parrinello people restart from wavefunctions
> more often 
> than not, so the possibility to restart from a
> single file with a
> different number of processors is essential (and
> implemented)
> for them. PWscf people tend to restart less often,
> so restarting
> is a rougher process. This will be fixed sooner or
> later (I hope
> sooner: all the needed stuff is already there, and
> maybe it's
> even working: see __NEW_PUNCH)

 But I was arguing that storing *wfc* files is almost
unnecessary in PWSCF since the wavefunctions could be
rather trivially regenerated from the atomic guess and
the old *.rho file. NOT keeping the *wfc* file around
after the job finishes simplifies things quite a bit

> > the program should understand the
> startingwfc=atomic
> > line even when a restart is requested
> doesn't it? not good

 No, not good :-) Also, if node A has the old *.wfc*
files, and node B does not, then the code hangs
forever . I guess the nodes wait for B to read in the
*wfc* file, which never happens since that file does
not exist. So this is another bug.


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