[Pw_forum] Broken PP routines in espresso-3.2.2?

[Axel Kohlmeyer]

On Wed, 15 Aug 2007, Tyler Grassman wrote:

TG> Axel,

tyler,

TG> Thank you very much for your helpful response.  I went ahead and recompiled
TG> using ifort 9.1.040 (FFLAGS = -O3 -xW -static) and acml 3.6 (ifort
TG> compiled), and it worked.  It's a tiny bit slower than the PGI code, (2.5%
TG> on ni.scf.in from example08), so that's good.  Thanks again!

please try recompiling with:

FFLAGS=-O2 -assume byterecl -tpp6 -pc64 -unroll

and link with -i-static instead of -static

the first should give you a better performance and
the second will make your binaries more portable 
across machines. fully static linking is very bad
these days on linux machines.

cheers,
   axel.


TG> 
TG> Regards,
TG> Tyler
TG> 
TG> 
TG> > -----Original Message-----
TG> > From: Axel Kohlmeyer [mailto:akohlmey at cmm.chem.upenn.edu] 
TG> > Sent: Wednesday, August 15, 2007 11:29 AM
TG> > To: Tyler Grassman
TG> > Cc: pw_forum at pwscf.org
TG> > Subject: Re: [Pw_forum] Broken PP routines in espresso-3.2.2?
TG> > 
TG> > 

[...]

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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