[Wien] Problem with WIEN2k_07 on the HP-UX (solution)

[Ivas Toni]

Hi Peter,

You are right the "cut" utility on HP B.11.23 u ia64 wants the arguments
in different order:
Usage: cut -b List [-n] [File...]
   or: cut -c List [File...]
   or: cut -f List [-d Character] [-s] [File...]
Instead of cut $file.struct -b -6 as in x_lapw script this small change
solves the problem:
 
set cmplx=`cat $file.struct | cut -b -6 |\
...

I don't know if this is portable on other platforms, but it solves the
problem on HP.

Concerning the +O3 optimization, I think the problem lies in aggressive
optimization which
probably changes the order of instructions. This is probably a bug which
needs to be reported
to HP. I will try to compile the code with more specific optimization
flags on HP like +Ofast etc.
And see if this solves the problem.

Best regards,
Toni Ivas
Department of Materials
ETH Zurich

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter
Blaha
Sent: Friday, January 25, 2008 4:57 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem with WIEN2k_07 on the HP-UX (solution)


> -compile rotdef.f with +O1 optimization -copy cputim_dec.f cputim.f 
> -recompile -change Makefile in SRC_mixer to include line:
> F.o.:
>     same as line with f.o.:

Thank's for finding the Makefile inconsistency with F.o (aparently in
Linux it does not matter.

I also will change in siteconfig for the "hp" system the cpfile to dec.
(Otherwise it would be nice to know if cputim.c works on your hp,
because this is the default nowadays for most systems (just remove
cputim.f and copy the cputim_generic.c file to cputim.c (eg. in lapw1
dir)

I don't really know what to do with the compiler problem and +O3 for
rotdef.f

It would be nice if you could check the x_lapw script for me.
You mentioned the "cut" command, which is used in

set cmplx=`cut $file.struct -b -6 |\
...

Can you execute on the command line in a "case" directory:

set file=case    (replace case by your dir)
cut $file.struct -b -6

it should list the first 6 characters of the struct file.
If this syntax is not supported by HP-UX cut, maybe it works with:

cut $file.struct -c1-6

And you could put this into x_lapw and test it.
If this is not the problem, than it is the following awk ... ?


> There is the problem with startup script "x" on this platform in the 
> new version 8.1, the problem is that "cut" utility is not properly 
> started.

> if !($?cmplx) then
> set cmplx=`cut $file.struct -b -6|\
> awk 'BEGIN{c="c"};{if ($0 == "-1 0 0") {\ getline; {if ($0 == " 0-1 
> 0"){\ getline; {if ($0 == " 0 0-1"){c= ""}}}}}};\ END{print c}'` endif


-- 

                                       P.Blaha
------------------------------------------------------------------------
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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