[CPMD-list] How to migrate a 32-bit RESTART file to 64-bit

[Axel Kohlmeyer]

On Fri, 4 Nov 2005, santanu wrote:

SC> Dear Juerg,

dear santanu,

even though my name is not juerg, i hope you won't
mind me responding. :-)

SC> I am running CPMD for sometime. I wanted to migrate some of my restart
SC> files to our new 64-bit cluster for handling larger systems with more
SC> memory requirement. It could not recognize the restart file generated
SC> under 32-bit for obvious reasons. I achieved these stable and
SC> trustworthy results after lot of tweaking. So, I do not want to start
SC> all over again with a lousy guess. Is there a way to generate a RESTART
SC> file under 32-bit Linux that'll be recognized in a 64-bit AMD machine
SC> running SuSE 9.2!

this should be no problem at all since both platforms use 4-byte integer
by default and have the little endian byteordering. floating point 
numbers, if they conform to the IEEE 754 standard are the same, too,
since cpmd stores explicitely real*8 and complex*16 numbers.
to a large degree you can even read restarts cross-platform. see:

http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#endian

regards,
   axel.

SC> Thanks for these wonderful compilation. I learnt more from here than
SC> reading the manual.

p.s.: you are more than welcome to put, what you have learned here,
_into_ the manual, or at least make some suggestions, what to add.
the 'questions and answers' section is mainly compilation of material
from the mailing list, but it has not been updated in a while, so it
would be nice if somebody could review the archives of the last year
or so and collect the useful stuff.

SC>  
SC> Regards,
SC>  
SC> Santanu
SC>  
SC>  
SC> Dr. Santanu Chaudhuri
SC> Brookhaven National Laboratory
SC> Chemistry and Center for Functional Nanomaterials
SC> Nanocatalysis Group
SC> Upton, NY 11973-5000
SC>  
SC>  
SC> 

-- 
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Axel Kohlmeyer  e-mail: akohlmey at cmm.upenn.edu, web: 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.