[Wien] wienncm

[Robert Laskowski]

this is what I have

setenv WIENNCM ~/WIENNCM
setenv PATH ${WIENNCM}:$PATH
setenv PATH ${WIENROOT}:$PATH

in principle you do not need to set up WIENNCM variable. But then you have to point directly to
executables (runncm or xncm).  Your shell script may contain lines like:

#!/bin/csh -f

   set bin=~/WIENNCM

   $bin/runncm -cc 0.0001 -p  -so -orb
   $bin/savencm -f -d save_so_orb
   .........

regards

Robert
  

Dnia wtorek 14 listopad 2006 15:29, Yongbin Lee napisał:
>  Dear Dr. Laskowski,
> 
>   Thank you for your reply but may I ask more details?
> I'm using 'csh' and I can run each code separately with 
> "setenv WIENROOT /home/yblee/WIENNCM"  or 
> "setenv WIENROOT /home/yblee/WIEN2k_06"
> in my shell script. But I hope to be able to run both code
> in a cluster for different jobs.
> I don't think both lines on the script is not a solution.
> Do you have any idea? I'm sure you have.
> 
>  Thank you again
>  Sincerely
>  Yongbin
> 
> > it is possible, but do it in such a way that WIENROOT is first. 
> > For example: 
> > set path = ($WIENROOT $WIENNCM $path ./)
> > 
> > regards
> > 
> > Robert
> > 
> > Dnia poniedziaإ‚ek 13 listopad 2006 22:27, Yongbin Lee napisaإ‚:
> > > 
> > > Dear Wien users,
> > >  Is there way to set both WIEN2k and WIENNCM up in a cluster machine ?
> > >  I'm not sure how I have to set for WIENROOT.
> > >   
> > >   Thank you for your help.
> > > 
> > >  Sincerely
> > >  Yongbin
> > >  
> > > 
> > > 
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > 
> > 
> > -- 
> > Dr Robert Laskowski
> > 
> > Vienna University of Technology, 
> > Institute of Materials Chemistry, 
> > Getreidemarkt 9/165-TC, A-1060 Vienna
> > 
> > tel. +43 1 58801 15686
> > Fax  +43 1 58801 15698
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> 
> 
> 
> 
> 

-- 
Dr Robert Laskowski

Vienna University of Technology, 
Institute of Materials Chemistry, 
Getreidemarkt 9/165-TC, A-1060 Vienna

tel. +43 1 58801 15686
Fax  +43 1 58801 15698