[CPMD-list] About RASTART file format

[Axel Kohlmeyer]

>>> "YY" == Yeohoon Yoon <klug at snu.ac.kr> writes:

YY> Dear CPMDer,

YY> At first I'd like to thank you all for helping me through former Q&A.
YY> It's my first mail to CPMD-list.

YY> As you know, RESTART file is saved as binary.
YY> But I want to change it to ASCII and vice versa, because I use several
YY> machines 
YY> of different architecture, for example COMPAQ, IBM, and LINUX machine.
YY> Please help me with any comments.

hi,

you may not need to do that.
let's say you decide to use big-endian binary encoding (this is
what e.g. ibm, sun and sgi machines do natively, iirc).

with compaq machines there is a compiler flag, -convert,
which you could set to big_endian (we only have here
linuxalpha, but the compaq compiler should be basically
the same).

on a linux pc you can use the use the -Mbyteswapio or 
the -byteswapio flag, if you have the PGI compiler.
for the intel compiler (ifc/efc) you simply set the environment
variable F_UFMTENDIA to big (i.e. 'export F_UFMTENDIA=big' if you are in
a bourne/korn shell and 'setenv F_UFMTENDIA big' if are in a (t)csh)

check your compiler documentation for more details (search for endian).

hope this helps,
     axel.

YY> Thank you in advance.

YY> Regard,
YY> Yeohoon Yoon
YY> ======================================
YY> Yeohoon Yoon
YY> PhD. Candidate
YY> School of Chemistry, Seoul National University 
YY> San56-1, Shillim-dong, Gwanak-gu, 
YY> Seoul, Korea  151-742
YY> Tel : ++82 2 879 2721      E-mail : klug at snu.ac.kr
YY> ====================================== 
YY> _______________________________________________
YY> CPMD-list mailing list
YY> CPMD-list at cpmd.org
YY> http://www.cpmd.org/mailman/listinfo/cpmd-list



--

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