[CP2K:6526] Re: reading dcd files

Ole Schütt o... at schuett.name
Wed May 20 12:40:35 UTC 2015

Hi Steve,

if I recall correctly you are not the first to struggle with this issue. 
Maybe you could write a short wiki-page, once you have it all figured out?


Am Mittwoch, 20. Mai 2015 13:36:22 UTC+2 schrieb Steve Schmerler:
> On May 20 02:37 -0700, Matthias Krack wrote: 
> > Hi Steve 
> > 
> > I have just checked in a tool called dumpdcd.f90 which you can find now 
> in 
> > the cp2k/tools folder of the current CP2K trunk version. It should allow 
> > the dump of DCD files generated by CP2K. It provides also some other 
> useful 
> > functionality. After compiling it using e.g. 
> > 
> > gfortran -o dumdcd.exe dumpdcd.f90 
> > 
> > dumpdcd.exe -h 
> > 
> > prints a help menu. The flags -i and -d provide a more detail dump. For 
> > atomic labels you have to supply an XYZ template file. 
> OK thanks, that was helpful. So you just read until the end of the file 
> and cp2k doesn't store the number of steps (frames) in the header. And 
> cp2k seems to store the angles directly [a,gamma,b,beta,alpha,c], while 
> lammps stores their cosines [a,cos(gamma),b,cos(beta),cos(alpha),c] and 
> both do this in the same somewhat unusual ordering. Well, this dcd 
> business is really something. Is there an official specification of the 
> format(s)? Anyway, thank you very much for this tool and the fast 
> response. 
> best, 
> Steve 
> -- 
> Steve Schmerler 
> Institut für Theoretische Physik 
> TU Freiberg, Germany 
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