PINT / PIGLET Help Needed

[Vladimir Rybkin]

Dear Kamil,

this one worked:

&GLOBAL
  PROJECT piglet
  RUN_TYPE                   PINT
  PRINT_LEVEL                MEDIUM
&END GLOBAL
&MOTION
  &PINT
    P                        12
    NUM_STEPS                3
    DT                       0.25
    NRESPA                   2 #produces an intended warning.
    TEMP                     300.0
    TRANSFORMATION           NORMAL
    PROPAGATOR               RPMD
    HARM_INT                 EXACT
    PROC_PER_REPLICA         2
    &NORMALMODE
      MODEFACTOR             1.0
      Q_BEAD                -1.0
      Q_CENTROID            -1.0
    &END NORMALMODE
    &PIGLET
      SMATRIX_INIT          DIAGONAL
      MATRICES_FILE_NAME    ./PIGLET_P12_300K
    &END PIGLET
    &INIT
      RANDOMIZE_POS          F
      CENTROID_SPEED         F
      THERMOSTAT_SEED        12
    &END INIT
    &PRINT
      &CENTROID_GYR          OFF
      &END CENTROID_GYR
    &END PRINT
  &END PINT
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME    GTH_BASIS_SETS
    POTENTIAL_FILE_NAME    GTH_POTENTIALS 

    &MGRID
      CUTOFF    100
      REL_CUTOFF 50
      ! SKIP_LOAD_BALANCE_DISTRIBUTED
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      EPS_PGF_ORB 1.0E-10
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 30

      &OUTER_SCF
        EPS_SCF  1.0E-7
        MAX_SCF  2
      &END
      &PRINT
        &RESTART ON
        &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.0 5.0 5.0
    &END CELL
    &COORD
    O 0.01943016 0.956552982 0.7100297213
    H 0.15760040 0.330345154 1.477344990 
    H 0.90505028 1.198622227 0.3136827052 
    &END COORD
    &KIND H
      BASIS_SET  SZV-GTH
      POTENTIAL  GTH-BLYP-q1
     &END KIND
     &KIND O
      BASIS_SET  SZV-GTH
      POTENTIAL  GTH-BLYP-q6
     &END KIND
  &END SUBSYS
&END FORCE_EVAL
&EXT_RESTART
    RESTART_FILE_NAME piglet-1.restart
&END       

The file PIGLET_P12_300K can be generated 
at http://gle4md.org/index.html?page=matrix
One should select the proper temperature, number of beads and the output 
format (CP2K).

Of course, set in your own &FORCE_EVAL and &SUBYS sections.

Yours,

Vladimir



суббота, 27 января 2018 г., 14:05:13 UTC+1 пользователь Kamil написал:
>
> I am sorry, I would love to get into PIMD and PIGLET calculations with 
> CP2K. Can I ask anybody to provide any examplary and workable PIGLET input? 
> I would eally appreciate your kind help! Kamil
>
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