[Pw_forum] Molecular Dynamics Restart Failure

[Paolo Giannozzi]

On Fri, Jul 29, 2016 at 4:12 PM, wexlek <wexlek at rpi.edu> wrote:

> I have a problem running md calculations, the code failed in the
> beginning of the run giving me the error message:
>
>   Error in routine seqopn (16):
>       error opening ./WS2.igk
>
> I understand that this means that it could not read the wavefunction,

no, it means it cannot open the file containing k+G indices. This file
is not read from previous run, it is re-written. It is impossible to
say why this happens without knowing what you did exactly with which
version of the code (and which code: the Car-Parrinello code cp.x and
the SCF code pw.x follow rather different "restart" philosophies)

Paolo

> but just re-running the code brings up the same failure message. How do
> I restart the code while preserving the velocities and other information
> from the last fully completed run?
>
> Thanks for any help.
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222