[Wien] a question about using 'mini' procedure

[kuznetsov]

Dear Dr. Marks,

thanks a lot for your help.

With best regards,
Aleksey Kuznetsov.

> Date: Thu, 9 Dec 2004 09:12:48 -0600 (CST)
> From: "L. D. Marks" <L-marks at northwestern.edu>
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] a question about using 'mini' procedure
> Reply-To: wien at zeus.theochem.tuwien.ac.at
>
> I call this is "death by quotes". Exactly where, and what quotes to use is
> often dependent upon how shells are implimented on a particular computer,
> and sometimes is surprisingly different from system to system and (in my
> opinion) rather illogical. A simple way around is to have a file called
> Job.sh in the directory which contains
>
> runsp_lapw -NI -fc 0.5 -i 40
>
> (and anything else you want). Make sure that it has execution rights
> (chmod +x) then use -j Job.sh. This avoids quotes.
>
> On Thu, 9 Dec 2004, kuznetsov wrote:
>
> > Dear Wien2k Users,
> >
> > I'm trying to perform a spin-polarized calculation - full relaxation
calculation -  of a magnetite slab with hexagonal symmetry using the 'mini'
procedure. This job is run at the parallelized computers. I tried this
optimization trice with different command options (the following are results
from the :log-file):
> >
> > >   (min_lapw) options: -j runsp_lapw -NI -fc 0.5 -i 40
> > >>> (min_lapw) option 0.5 does not exist -> exit
> > >   (min_lapw) options: -j runsp_lapw -NI -fc 1.0 -i 40
> > >>> (min_lapw) option 1.0 does not exist -> exit
> > >   (min_lapw) options: -i 50 -j ./runsp_lapw -fc 0.5 -p -NI
> > >>> (min_lapw) option -p does not exist -> exit
> >
> > In all cases the job crashes in a few seconds after start.
> >
> > Could anybody please tell me what the right command notation should be?
Should it use 'mini':
> >
> > mini -j ``runsp_lapw -NI -fc 0.5 -i 40'' or 'min_lapw':
> >
> > min_lapw -j './runsp_lapw -fc 0.5 -p -NI' ? Should one use " or ' when
righting the command?
> >
> > Thank you very much in advance.
> >
> > With best regards,
> > Aleksey.
>
> --------------------------------------------------------------------------
------
> >   Dr. Aleksey Kuznetsov  phone: +49 (30) 8413-4828
> >                                         e-mail:
kuznetso at fhi-berlin.mpg.de
> >    Fritz-Haber-Institut
> >    Faradayweg 4-6
> >    D-14195 Berlin (Dahlem)
> >    Germany
> > ----------------------key:1-0.0735-11600-23.05:fhi--------------------
> >
>
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2225 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L - marks @ northwestern . edu
> http://www.numis.northwestern.edu
> -----------------------------------------------