Print pressure to file in DFT MD calculation

[Marcella Iannuzzi]

Dear Simiam,

the print section in MOTION%PRINT is sufficient. The stress tensor is going 
to be written to an external file with extension "stress".  
With your input it is not working because you have set it for a print level 
HIGH, while the print level of your run is MEDIUM. Just remove the keyword 
HIGH as argument of the section STRESS in MOTION%PRINT, and it should work 
as you expected.

Kind regards
Marcella
 

On Wednesday, June 29, 2016 at 6:42:11 PM UTC+2, Simiam Ghan wrote:
>
> Greetings,   I would like to print out the pressure of my system for each 
> MD step into its own file (or into .ener  preferably).   Could I get some 
> tips how to do this?  The input file below is only printing pressure to the 
> main output stream, despite my use of FILENAME.   Are both of the print 
> sections (boldfaced) necessary?
>
> -Simiam
> (cp2k newbie)
>
>
> &GLOBAL
>   PROJECT H2O
>   RUN_TYPE MD
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
>
> &FORCE_EVAL
> *STRESS_TENSOR ANALYTICAL*
>   METHOD Quickstep 
>
>   &SUBSYS                                    
>     &CELL                                      
>     ABC [angstrom] 12.414 12.414 12.414 
>       PERIODIC XYZ           
>     &END CELL
>
>     &COORD
>     UNIT angstrom
> H -0.567712 -0.469646 -0.645913
> H 0.626116 -0.687796 0.308193
> O 0 0 0
> (...)
>     &END COORD
>
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-GTH-q6
>       POTENTIAL GTH-PBE-q6
>     &END KIND
>     &KIND H
>       BASIS_SET DZVP-MOLOPT-GTH-q1
>       POTENTIAL GTH-PBE-q1
>     &END KIND
>      &KIND K
>       BASIS_SET DZVP-MOLOPT-SR-GTH-q9
>       POTENTIAL GTH-PBE-q9
>     &END KIND
>     &KIND Cl
>       BASIS_SET DZVP-MOLOPT-GTH-q7
>       POTENTIAL GTH-PBE-q7
>     &END KIND
>
>   &END SUBSYS
>
>  &DFT
>
>     BASIS_SET_FILE_NAME  BASIS_MOLOPT
>     POTENTIAL_FILE_NAME  GTH_POTENTIALS
>     
> !    SPIN_POLARIZED 
>     &POISSON
>        PERIODIC XYZ
>     &END POISSON
>
>     &QS
>       METHOD GPW
>       EPS_DEFAULT 1.0E-10   
>     &END QS
>
>     &MGRID
>       CUTOFF 400                    
>       NGRIDS 4     
>       REL_CUTOFF 40 
>     &END MGRID
>
>     &XC
>     &XC_FUNCTIONAL
> &PBE
>             PARAMETRIZATION ORIG
> &END PBE
>       &END XC_FUNCTIONAL
>
>       &VDW_POTENTIAL
>
>          POTENTIAL_TYPE PAIR_POTENTIAL
>
>          &PAIR_POTENTIAL
>             TYPE DFTD3
>             REFERENCE_FUNCTIONAL PBE
>             CALCULATE_C9_TERM .TRUE.
>             PARAMETER_FILE_NAME dftd3.dat
>             R_CUTOFF 15.0
>          &END PAIR_POTENTIAL
>
>       &END VDW_POTENTIAL
>
>     &END XC
>
>     &SCF
>
>       SCF_GUESS RESTART 
>       EPS_SCF 1.0E-6 
>       MAX_SCF 300 
>       &OT
>         PRECONDITIONER NONE
>       &END OT
>
>        &PRINT
>  &RESTART ON
>
> BACKUP_COPIES 1
>
>         &EACH
> MD 1
>                 &END EACH
> ADD_LAST NUMERIC
>
>  &END RESTART
>
>        &END PRINT
>
>     &END SCF
>
>     &PRINT
>       &E_DENSITY_CUBE
>
>         STRIDE 1 1 1
>
>         &EACH    
> MD 99999999
>         &END EACH
>
>         ADD_LAST NUMERIC
>      &END E_DENSITY_CUBE
>
>       &PDOS
>             COMPONENTS .FALSE.
>             NLUMO = -1
>             FILENAME dosfile
>             LOG_PRINT_KEY TRUE
>
>     &EACH
> MD 99999999
>     &END EACH
>
>     ADD_LAST NUMERIC
>       &END PDOS
>
>     &END PRINT
>
>  &END DFT
>   &PRINT
>     *&STRESS_TENSOR HIGH*
> * &EACH*
> * MD  1*
> *        &END EACH*
> *          ADD_LAST NUMERIC*
> *          FILENAME pressure*
> *          LOG_PRINT_KEY TRUE*
> *    &END STRESS_TENSOR*
>   &END PRINT
>
> &END FORCE_EVAL
>
> &MOTION
>
> &MD
> ENSEMBLE NVT
> STEPS 10
> TEMPERATURE 300.0 ! K
> TIMESTEP 0.5 ! fs
> &THERMOSTAT
>
> REGION GLOBAL
> TYPE NOSE
>
> &NOSE
> LENGTH 3
> TIMECON 20.0
> &END NOSE 
> &END THERMOSTAT
> &END MD
>
>         &PRINT
> * &STRESS HIGH*
> *          &EACH*
> *                 MD 1*
> *                 &END EACH*
> *               ADD_LAST NUMERIC*
> *                  FILENAME pressure*
> *         LOG_PRINT_KEY TRUE*
> *     &END STRESS*
> &RESTART
>
> &EACH
>       MD 1
> &END EACH
>
> ADD_LAST NUMERIC
>
> &END RESTART
>
>                 &TRAJECTORY ON
>                            ADD_LAST NUMERIC
>                            FILENAME trajectory
>                 &END TRAJECTORY
>
>         &END PRINT
>
> &END MOTION
>
>
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