[CP2K-user] [CP2K:11094] reading dcd file from Path Integral MD

Krack Matthias (PSI) matthia... at psi.ch
Mon Jan 7 16:48:38 UTC 2019


The PINT module writes dcd files in a different manner. Thus dumpdcd would only work after the PINT I/O routines have been adapted.



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
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