[CPMD-list] cpmd2cube crosscompilation

[Axel Kohlmeyer]

>>> "EV" == Eric VERFAILLIE <ericverfaillie at yahoo.fr> writes:


EV> Hello,
EV> I have done some calculation on Wannier functions on SiO2 on a NEC-SX6 with cross
EV> compilation (modification of earth simulator makefile). I hadn't got any problem but the
EV> binary format of WANNIER_1* files can't be read on linux PC whith cpm2cube even with the
EV> F_UFMTENDIAN variable.

dear eric,

could you please tell us _what_ the problems is:
do you get a warning about the conversion or
does the program do nothing, or do you get 
a segmentation fault/cordump?

EV> My system is too big to be run on a single processor.

well, that could be a problem, too, since you need enough
memory for the FFT. but most likely the problem lies in a difference
in the width of the integer variables on both platforms.
the NEC-SX6 has IRAT set to 1 which means, that integers
are 64-bit wide, while on a pc you have 2, which means integers
are 32-bit. unformatted files between such platforms are usually
not compatible.

you may have a chance to read your files when you compile
cpmd2cube with the -i8 flag. but most likely you will have
to run cpmd2cube on the SX-6. since i don't have access to
such a machine, i cannot tell you, what you need to port it.

axel.

p.s.: you (and of course other subscribers to cpmd-list) may 
want to replace the cpmd2cube.F file with the attached version.
this one contains some corrections that should finally fix the 
previous issues with the -center, -inbox, and -shift flags
for non-orthogonal boxes and other weird things.


EV> I tried to cross compil cpmd2cube but with any results.

EV> Is there any solutions.


--

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

-------------- next part --------------
A non-text attachment was scrubbed...
Name: not available
Type: application/octet-stream
Size: 28579 bytes
Desc: cpmd2cube.F
Url : http://cpmd.org/pipermail/cpmd-list/attachments/20040910/96e4d255/attachment.obj