[CPMD-list] Compiling CPMD under Windows XP

[Bin Gao]

Dear Axel Kohlmeyer

Thank you for your comments! I agree with you that windows is not 
appropriate to run cpmd. Because I am beginner of CPMD, I just want to 
have a windows version to do some practice :-)

Best wishes

************************************************************

Gao

On Fri, 23 Feb 2007, Axel Kohlmeyer wrote:

> 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> _______________________________________________
> BG> CPMD-list mailing list
> BG> CPMD-list at cpmd.org
> BG> http://cpmd.org/mailman/listinfo/cpmd-list
> 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.
>