CP2K output files during mixed force evaluations
Jadzia
c.gor... at gmail.com
Mon Dec 18 20:07:58 UTC 2017
The contents of the file are related to FIST.
Here is the beginning of the file:
************* ******** ***********
************* **********************
**** **** **** ***********
******** **** ******* ****
******* **** ******* ****
**** **** **** ****
**** **** ********** ****
**** **** ******** ****
FRONTIERS IN SIMULATION TECHNOLOGY
C.J. Mundy, S. Balasubramanian,
Ken Bagchi, J. Hutter, Ari Seitsonen
IFW Kuo, T. Laino, J. VandeVondele
Version 1.0
CELL| Volume [angstrom^3]:
36262.380
CELL| Vector a [angstrom]: 32.900 0.000 0.000 |a| =
32.900
CELL| Vector b [angstrom]: 0.000 33.400 0.000 |b| =
33.400
CELL| Vector c [angstrom]: 0.000 0.000 33.000 |c| =
33.000
CELL| Angle (b,c), alpha [degree]:
90.000
CELL| Angle (a,c), beta [degree]:
90.000
CELL| Angle (a,b), gamma [degree]:
90.000
CELL| Numerically orthorhombic:
YES
CELL_REF| Volume [angstrom^3]:
36262.380
CELL_REF| Vector a [angstrom 32.900 0.000 0.000 |a| =
32.900
CELL_REF| Vector b [angstrom 0.000 33.400 0.000 |b| =
33.400
CELL_REF| Vector c [angstrom 0.000 0.000 33.000 |c| =
33.000
CELL_REF| Angle (b,c), alpha [degree]:
90.000
CELL_REF| Angle (a,c), beta [degree]:
90.000
CELL_REF| Angle (a,b), gamma [degree]:
90.000
CELL_REF| Numerically orthorhombic:
YES
EWALD| Summation is done by:
SPME
EWALD| Alpha parameter [ ANGSTROM^-1]
0.5000
EWALD| Real Space Cutoff [ ANGSTROM]
6.7478
EWALD| G-space max. Miller index 64 66
66
EWALD| Spline interpolation order
6
CELL_TOP| Volume [angstrom^3]:
36262.380
CELL_TOP| Vector a [angstrom 32.900 0.000 0.000 |a| =
32.900
CELL_TOP| Vector b [angstrom 0.000 33.400 0.000 |b| =
33.400
CELL_TOP| Vector c [angstrom 0.000 0.000 33.000 |c| =
33.000
CELL_TOP| Angle (b,c), alpha [degree]:
90.000
CELL_TOP| Angle (a,c), beta [degree]:
90.000
CELL_TOP| Angle (a,b), gamma [degree]:
90.000
CELL_TOP| Numerically orthorhombic:
YES
FORCEFIELD| WARNING: A non Critical ForceField parameter is missing! CP2K
GOES!
FORCEFIELD| Non critical parameters are:Urey-Bradley,Torsions,Impropers,
Opbends and 1-4
FORCEFIELD| All missing parameters will not contribute to the potential
energy!
FORCEFIELD| Activate the print key FF_INFO to have a list of missing
parameters
On Monday, December 18, 2017 at 8:08:16 PM UTC+1, Jadzia wrote:
>
> Hello again,
>
> closely related to the previous question, CP2K is generating the file
> <project_name>-r-1.out.
>
> But I don't know yet how to prevent the generation of this file, I have
> tried nearly every print setting in the input files.
> As far as I can tell it is only produced during mixed force evaluations,
> but it is getting very large soon.
>
> Does anyone know how to do this?
>
> Best wishes,
> Jadzia
>
>
> On Friday, November 3, 2017 at 10:24:31 AM UTC+1, Jadzia wrote:
>>
>> Hi everyone,
>>
>> 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:
>>
>> -
>> * cp2k.out.restart *
>> -
>> * cp2k.out.restart.bak-1 *
>>
>> 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. *
>>
>> - *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 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.
>>
>> 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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