[CP2K:6526] Re: reading dcd files

Steve Schmerler elco... at gmail.com
Wed May 20 11:36:16 UTC 2015

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


Steve Schmerler
Institut für Theoretische Physik
TU Freiberg, Germany

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