[Pw_forum] How to restart md calculation using pw.x

Changru Ma crma at sissa.it
Tue May 17 18:15:05 CEST 2011

Dear Will,

You can just simply set

    restart_mode = 'restart',

in CONTROL namelist. With the same "prefix" and "outdir", atomic positions are read from directory $outdir/$prefix.save, which is the last configuration in the previous calculation.

Best wishes,

On 17 May, 2011, at 18:05, willy kohn wrote:

> Dear Pwscf Users:
> I'm trying to use the "md" option in the pw.x to do some
> Born-Oppenheimer molecular dynamics calculation, but found that there
> is no way to restart the md calculation from the last configuration
> (including both positions and velocities) of atoms in a properly
> finished running. I'm wondering if there is a simple solution for
> that.
> Best,
> Will
> student of Gatech
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Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 375 8713 (Elettra)
      +39 040 378 7870 (SISSA)

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