[CPMD-list] cpmd2cube error

[Axel Kohlmeyer]

On Mon, 7 Feb 2005, "J. Schüle" wrote:

JS> Hi,
JS> got cpmd and cpmd2cube and tried to run the B2H6 example given in the 
JS> properties directory. Unfortunately cpmd2cube shows a fortran read error 
JS> on the ELF-File.
JS> I scanned through the sources and found cpmd2cube wants to read a 
JS> FORMATTED file, while CMPD writes a UNFORMATTED file.
JS> 
JS> Any comments and solutions for this?


please compare your cpmd and cpmd2cube makefiles.

i just saw, that some kind soul - who probably does his
postprocessing on a big endian machine - had put a
'-convert big_endian' into the configuration for DEC-ALPHA
for cpmd but not for cpmd2cube. hhmmmm.

please make sure that you compile _both_ programs either 
with or without that flag.

regards,
	axel.

JS> 
JS>   Josef Schüle
JS> 
JS> _______________________________________________
JS> CPMD-list mailing list
JS> CPMD-list at cpmd.org
JS> http://cpmd.org/mailman/listinfo/cpmd-list
JS> 
JS> 

-- 

=======================================================================
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.