[CPMD-list] CPMD2CUBE IFC

[Axel Kohlmeyer]

On Fri, 3 Dec 2004 Davide.Provasi at mi.infn.it wrote:

dear davide,

please try updating to the lastest release of the intel compiler.
you can also try lowering the optimization level.

you didn't tell which version of the intel compiler you are using
and what version of glibc. there are some incompatible or 'tricky'
combinations. see:
http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-linux.html#mkl

if you have the unsupported non-commercial version you should
register for permier support (it comes without charge)
to get access to the latest updates.

finally, there were some bugs fixed (especially with 
the -inbox, -shift, and -center flags) since the latest 
release available from cpmd.org, so you should try applying 
the attached patch.

apropos optimization levels. contrary to the claims of the intel
compiler manuals, cpmd seems to run the fastest when compiled
with '-O2 -unroll', without SSE support (-ax... flag), and without
-ipo. especially on pentium-4 or xeon machines, i found a speed gain
of over 15% by disabling these "optimizations". for cpmd2cube 
optimization is of no importance, anyways.

best regards,
	axel.

DP> dear cpmd users,
DP> I am trying to compile and use cpmd2cube on a linux xeon cluster with ifc.
DP> the compilation terminates successfully but the resulting executable gives
DP> a strange seg fault error on the gsort call.
DP> 
DP> has anyone experienced the same problem?
DP> 
DP> thank you in advance
DP> 
DP> 
DP> Davide
DP> 
DP> 
DP> _______________________________________________
DP> CPMD-list mailing list
DP> CPMD-list at cpmd.org
DP> http://cpmd.org/mailman/listinfo/cpmd-list
DP> 
DP> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
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