Print pressure to file in DFT MD calculation

[Simiam Ghan]

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

[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