Dear Vic
You should obtain a smooth restart pattern by adding both a flag in the neb.x
input section,
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode='restart',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
and a flag in the pw.x input section
BEGIN_ENGINE_INPUT
&CONTROL
restart_mode='restart',
/
END_ENGINE_INPUT
HTH
Giuseppe
On Tuesday 19 July 2011 12:33:09 Vic Bermudez wrote:
> Hello,
>
> Can someone please tell me what is required to restart a NEB calculation
> that has timed out ? What files from the initial run are needed for the
> restart ? Are there any file naming conventions that must be followed ?
> What modifications (other than restart_mode='restart') are needed in the
> input file ?
> One final question ... does it make any difference whether I restart
> using
> the latest .path file from the previous run or manually, using the latest
> atom positions in the .crd file ?
>
> Thanks,
> Vic Bermudez
>
> Victor M. Bermudez
> Code 6876
> U.S. Naval Research Laboratory
> 4555 Overlook Ave., S.W.
> Washington, DC 20375-5347
>
> Phone: 202-767-6728
> FAX: 202-767-1165
> E-mail: victor.bermudez at nrl.navy.mil
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************
? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ?
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
