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

Unmesh Mondal unmesh... at students.iiserpune.ac.in
Thu Jan 3 09:24:32 CET 2019


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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