[CPMD-list] Compiling CPMD under Windows XP

[Axel Kohlmeyer]

On Fri, 23 Feb 2007, Bin Gao wrote:


dear gao,

BG> Dear Sirs,
BG> 
BG> I have compiled CPMD under Windows XP by using gfortran and Cygwin. Hope 
BG> this will be useful for you. Besides I have also encountered some 
BG> problems, so it would be appreciation of your help and suggestions!

well. first of all, please note, that the port of CPMD to 
windows xp was done mostly for 'educational purposes'. over
the years quite a few people have repeatedly been complaining
about the lack of a windows version, yet nobody seemed to
be willing to invest the time; it was only about a day's
work alltogether (and i didn't care to waste good money on
a windows fortran compiler). the implementation of cray
pointers into gfortran (thanks, FX!) made it possible
to build CPMD with a free compiler.

anyway, expect to be 'enlightened' at the end of your ventures.

[...]

BG> Finally, I got the binary cpmd.exe. It works well (usually slowly 2-3 
BG> times than that of Linux) but the SIZE OF THE PROGRAM IS NOT AVAILABLE and 

the design of windows is not meant to run programs like 
cpmd well, and almost any serious application of cpmd will
require either a parallel machine or eternal patience (even
more so on windows). ;-)

BG> the CPU TIME is wrong. Does anyone have some suggestions? Thank you!

windows and/or the mingw environment does not provide the typical
unix function calls to determine the memory usage, and i didn't
care to dig deeper. 
when i did the port, etime wasn't working at all. feel free to 
adapt the sources to use a different way of getting the execution 
time (there are several, e.g. DATE_AND_TIME(), or calls to libc).

cheers,
   axel.

BG> 
BG> 
BG> Best wishes
BG> 
BG> ************************************************************
BG> 
BG> Gao
BG> 
BG> Dept. of Theoretical Chemistry
BG> School of Biotechnology
BG> Royal Institute of Technology
BG> Roslagstullsbacken 15
BG> AlbaNova, S-106 91 Stockholm, Sweden
BG> 
BG> Tel: +46 8 55378421 (Office)
BG>       +46 73 768 3084 (mobile)
BG> Fax: +46 8 55378590
BG> 
BG> E-mail: gaobin at theochem.kth.se
BG> 
BG> URL: http://www.theochem.kth.se/people/gaobin/index.html
BG> 
BG> _______________________________________________
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BG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.