[CP2K:9630] Re: CP2K output files during mixed force evaluations
Krack Matthias (PSI)
matthia... at psi.ch
Mon Nov 6 08:41:19 UTC 2017
Did you try https://manual.cp2k.org/cp2k-5_1-branch/CP2K_INPUT/MOTION/PRINT/RESTART_HISTORY.html
From: cp... at googlegroups.com [mailto:cp... at googlegroups.com] On Behalf Of Jadzia
Sent: 06 November 2017 08:13
Subject: [CP2K:9630] Re: CP2K output files during mixed force evaluations
Could it be that it is not possible to deactivate the generation of the restart-files every 500th step?
Possibly related CP2K options were missed in the code by accident by the developers?
On Friday, November 3, 2017 at 10:24:31 AM UTC+1, Jadzia wrote:
when running CP2K with mixed force evaluations some of the output files which are generated I do not understand.
I have enabled the restart files in the &MOTION section, and get two restart files with the filenames:
which is exactly how I would like it to be, no problem so far.
The problem is that in addition I am getting every 500th step many more restart files with file names of the form "cp2k.out-1_<step>.restart", i.e.
But why do I get them, and how can I disable their generation? My folder is filling up so quickly with these files that it is getting a problem.
My input file is below, the two specific force evaluations which are included with @include are simple MM (Fist) force evaluations.
Looking forward to hearing from you.
TIMESTEP [fs] 1.0
TEMPERATURE [K] 298
PRESSURE [bar] 1.0
TIMECON [fs] 200.0
TIMECON [fs] 200.0
FORCE_EVAL_ORDER 2 3
VARIABLES a b
ABC 26.000 26.000 25.000
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