[adf-list]问题使用重新启动文件以性能进行SpinFlip计算

Alexei Yakovlev. yakovlev在scm.com
太阳90:45:41 2013年Cest 2013

Dear Karina,

On 27/09/2013 19:13, Karina Muñoz wrote:
> Dear all,
>
> I am performing some spin unrestricted calculations, taking a high 
> spin state as restart file in order to run a SpinFlip calculation of 
> it. When I submit the job, it goes down.
Could you please post the exact error message?
> I think is because I have problems when I use the word RESTART. I have 
> been trying a lot of calculations with this keyword (RESTART), and 
> almost all the times I have problems.
It would be nice if you posted at least the relevant part of your input 
file. There might be a problem with the restart key but more likely 
there is a problem with the file from which you are performing the 
restart. For example, if the previous calculation has crashed, the t21 
file cannot be typically used for restart. In that case you have to use 
the t13 file.
> I only can manipulate the ADF program by a terminal SSH, and I don't 
> know which it could be the problem of it (maybe an installation failure?)
This is unlikely.
> Can anybody tell me which could be the problem in order to help to 
> solve the problem as soon as possible ?
Please post here or send to support at scm.com your input and (a part of) 
output files for such a restart calculation.

Kind regards,
Alexei
> In the past, I did a lot of calculation of this type using the 2012 
> version, installed in another work station, different than the work 
> station that I am working now, where the 2013 version is installed. 
> (LINUX)
>
> Thank you very much for your time and help.
>
> Best regards,
>
> Karina
>
>
> -- 
>
> Karina Muñoz Becerra
> Químico Industrial
> Doctorado en Química. USACH. Candidata a Doctor en Química
> Laboratorio de Magnetismo Molecular (MAGMOL)
> Facultad de Química y Biología, USACH.
> Fono: 02 - 7181031
>
>
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