[Wien] (no subject)

[Yin Wanjian]

Dear Wien2K users,
 

    I am running new wien version 09.1 on a HP cluster machine with Linux operating system, fortran compiler pgi5.1.
 
    I want to do structural relaxation with spin-polarization. 

 

    The program always stop after the first ionic motion and the last few lines in *.dayfile are

 

>   lapw1  -c -up -p    (11:17:55) starting parallel lapw1 at Tue July 7 11:17:55 CST 2009
->  starting parallel LAPW1 jobs at Sat May 30 11:17:55 CST 2009
running LAPW1 in parallel mode (using .machines)
4 number_of_parallel_jobs
     comp124(1) 0.000u 0.000s 0.01 0.00%      0+0k 0+0io 0pf+0w
     comp4(1) 0.000u 0.000s 0.01 0.00%      0+0k 0+0io 0pf+0w
     comp7(1) 0.000u 0.000s 0.01 0.00%      0+0k 0+0io 0pf+0w
     comp5(1) 0.000u 0.000s 0.01 0.00%      0+0k 0+0io 0pf+0w
**  LAPW1 crashed!
0.220u 0.340s 0:07.09 7.8%      0+0k 0+0io 20418pf+0w
error: command   /people/software/WIEN2K_09/lapw1cpara -up -c uplapw1.def   failed

 

 

It is noticed that the updstart.error file is:

 

 'DSTART' - can't open unit: 81
 'DSTART' -        filename: 120128.admin1.rspup
 'DSTART' -          status: old          form: formatted

I can't find the file of 120128.admin1.rspup in my directory. What's wrong? by the way, I can do the atomic 

relaxation in non-spinpolarized case.

 

I searched the old digest, maybe new version of clmaddsub is needed. But I think it may be updated 

in new WIEN2K_09.1 version. If I was wrong, where could I get the new version?  Your help will be

much appreciated. 


Wanjian Yin

Ph. D Computational Physics

Department of Physics

Fudan University, Shanghai, China   
 
        



_________________________________________________________________
Invite your mail contacts to join your friends list with Windows Live Spaces. It's easy!
http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx&mkt=en-us
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090709/4c389b6e/attachment.htm>