[CP2K-user] [CP2K:11126] reading dcd file from Path Integral MD

Unmesh Mondal unmesh... at students.iiserpune.ac.in
Tue Jan 8 08:22:02 CET 2019


Hello Matthias

Thanks for your reply.

Unmesh

On Mon, Jan 7, 2019 at 10:19 PM Krack Matthias (PSI) <matthia... at psi.ch>
wrote:

> Hi
>
>
>
> The PINT module writes dcd files in a different manner. Thus dumpdcd would
> only work after the PINT I/O routines have been adapted.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Unmesh
> Mondal
> *Sent:* Donnerstag, 3. Januar 2019 10:25
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:11094] reading dcd file from Path Integral MD
>
>
>
> Dear Cp2k Users,
>
>
>
> I have run a path integral (PINT) molecular dynamics simuation usinig
> cp2k.6.1.0 . The format of the simulation trajectory[ CP2K_INPUT
> <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / MOTION
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION.html> / PRINT
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT.html> / TRAJECTORY
> <https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/PRINT/TRAJECTORY.html>]
> is in dcd (DCD_ALIGNED_CELL). I want to dump this binary file. Can
> someone please help me out?
>
>
>
> Also, I have tried the tool dumpdcd.f90 by Matthias Krack in the
> cp2k/tools folder which is able to do the job for a normal MD simulation
> but for PINT MD it gives an error:
>
> "
>
> At line 438 of file dumpdcd.f90 (unit = 5, file = 'trajectory.dcd')
> Fortran runtime error: I/O past end of record on unformatted file
>
> "
>
>
>
> Attaching a dcd file of a PINT simulation.
>
>
>
> Unmesh Mondal
> PhD student
> IISER Pune
> India
>
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