CP2K output files during mixed force evaluations
Jadzia
c.gor... at gmail.com
Fri Nov 3 09:24:31 UTC 2017
Hi everyone,
when running CP2K some of the output files which are generated I do not
understand when using mixed force evaluations.
Because I have enabled the restart files in the &MOTION section, I get two
restart files with the filenames:
-
* cp2k.out.restart *
-
* cp2k.out.restart.bak-1 *
which is exactly how I would like it to be.
But in addition I am getting every 500th step additional restart files with
file names of the form "*cp2k.out-1_<step>.restart", i.e. *
- *cp2k.out-1_500.restart*
- *cp2k.out-1_1000.restart*
- *cp2k.out-1_1500.restart*
But why do I get them, and how can I disable their generation? My folder is
filling up so quickly with files that it is getting a problem.
My input file is below, the two specific force evals which are included
with @include are simple MM (Fist) force evals.
Looking forward to hearing from you.
Best wishes,
Jadzia
&GLOBAL
PROJECT cp2k.out
RUN_TYPE md
PRINT_LEVEL medium
&END global
&MOTION
&MD
ENSEMBLE NPT_I
STEPS 1000000
TIMESTEP [fs] 1.0
TEMPERATURE [K] 298
&BAROSTAT
PRESSURE [bar] 1.0
TIMECON [fs] 200.0
&END BAROSTAT
&THERMOSTAT
TYPE NOSE
REGION molecule
&NOSE
TIMECON [fs] 200.0
&END
&END
&END MD
&PRINT
&TRAJECTORY on
FORMAT pdb
FILENAME =cp2k.out.trajectory.pdb
&EACH
MD 1000
&END EACH
&END TRAJECTORY
&RESTART
ADD_LAST symbolic
BACKUP_COPIES 1
FILENAME =cp2k.out.restart
&EACH
MD 1000
&END EACH
&END RESTART
&END PRINT
&END MOTION
&MULTIPLE_FORCE_EVALS
FORCE_EVAL_ORDER 2 3
MULTIPLE_SUBSYS true
&END
&FORCE_EVAL
STRESS_TENSOR analytical
METHOD mixed
&MIXED
MIXING_TYPE genmix
&GENERIC
VARIABLES a b
MIXING_FUNCTION a+b
&END
@include ../../cp2k.in.mapping.single
&END
&SUBSYS
&TOPOLOGY
CONNECTIVITY off
COORDINATE pdb
COORD_FILE_NAME ../../system.lambda_0.000.opt.pdb
&END TOPOLOGY
&CELL
ABC 26.000 26.000 25.000
&END CELL
&END SUBSYS
&END FORCE_EVAL
@include cp2k.in.force_eval_1
@include cp2k.in.force_eval_2
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