[Pw_forum] Broken PP routines in espresso-3.2.2?

[Axel Kohlmeyer]

On Wed, 15 Aug 2007, Tyler Grassman wrote:


hello tyler,


TG> My system and compilation setup is as follows...
TG>   
TG> OS/Architecture = CentOS 4.3 (AMD64) on dual Opteron 2214 (dual-core)
TG> F90 = pgf90 (v.6.2-5)
TG> CC = gcc
TG> LAPACK/BLAS = acml (v.3.6)
TG> FFTW = internal
TG> 
TG> I can give my optimizations and such if anyone wants them, but I've also
TG> tried turning off all optimizations (i.e. setting both CFLAGS and FFLAGS to
TG> -O0), and I get the same exact crashing, so I'm guessing that's not the
TG> issue.  I've also tried compiling with pgf90 v.5.2-4, but pw.x itself
TG> segfaults, and I didn't think it was worth trying to figure that one out...

correct. see below.

TG> But I'm not so sure that it's necessarily a compiler issue, since I've had
TG> plenty of suggess with pgf90 6.2-5 with pw.x, as well as other codes (such
TG> as VASP and CPMD).

the pgi f90 compilers all have a number of (serious) issues with 
current standard complying fortran 90/95 code. btw, there are also
some known issues with CPMD but they are mostly in harmless or 
rarely used places (e.g. the wavefunction guess, ultra-soft support).

if you have access to the intel compilers (make sure you have updated
versions there as well), it should work ok. or you may want to try
g95 ( from www.g95.org, it is straightforward to try it out from 
the precompiled snapshots and to get rid of it, too).

TG> So, has anyone else run into these problems?  Or does anyone have any ideas
TG> that I can do to try to remedy the situation?

the i/o code based on iotk is a bit sensitive to compiler bugs, 
so switching compilers would be the best strategy to get a hint
where the problem is coming from. sometimes code can be replaced
with an equivalent less demanding implementation, sometimes there
are features used that only work with certain compilers.

cheers,
   axel.

TG> 
TG> Thank you,
TG> 
TG> Tyler Grassman
TG> Depts. of Materials Science, Chemistry/Biochemistry
TG> University of California, San Diego
TG> 9500 Gilman Dr. #0358
TG> La Jolla, CA 92093-0358
TG> 
TG> _______________________________________________
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TG> http://www.democritos.it/mailman/listinfo/pw_forum
TG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.