Restart files for MD with NPT_F ensemble not conserving all of the properties

Amandine Chouanard achou... at gmail.com
Thu Aug 11 20:44:44 CEST 2016


Hello,

I am a beginner to cp2k and I have run into a problem. I am running a 
molecular dynamics simulation with an NPT_F (flexible cell) ensemble, where 
each a restart file is generated every 10 MD steps and resubmitted as the 
input every 40 or so steps. However, I have noticed that the conserved 
quantity increases after each restart resulting in a stepwise pattern (see 
attached). The MD simulation runs without warning, though. I was wondering 
if any one else has tried to use restart files with a flexible cell and if 
so, what information is missing information in my restart files generated 
to preserve the same conserved quantity.. 

Thanks a lot,

Amandine Chouanard



Additional information:
cp2k version: 2.7

Here is my input file: (The restart file is a bit long, so I can post it 
separately if requested.)

&GLOBAL

  PROJECT metaD-MgH2-

  RUN_TYPE MD

  PRINT_LEVEL LOW

&END GLOBAL


&MOTION

  &MD

    ENSEMBLE  NPT_F

    STEPS  100000

    TIMESTEP     4.9999999999999994E-01

    TEMPERATURE     2.9800000000000000E+02

    &BAROSTAT

      PRESSURE [bar] 1.0

    &END

    &THERMOSTAT

      TYPE  CSVR

      REGION  MASSIVE

      &CSVR

        TIMECON     4.9999999999999993E+01

      &END CSVR

    &END THERMOSTAT

  &END MD

  &PRINT

    &RESTART  SILENT

      &EACH

        MD  10

      &END EACH

    &END RESTART

  &END PRINT


  &FREE_ENERGY

    &METADYN

      DO_HILLS FALSE


      &METAVAR

        SCALE  1.0

        COLVAR 1

      &END METAVAR


      &METAVAR

        SCALE  1.0

        COLVAR 2

      &END METAVAR


     &METAVAR

        SCALE  1.0

        COLVAR 3


      &END METAVAR


      &METAVAR

        SCALE  1.0

        COLVAR 4

      &END METAVAR


      &PRINT

        &COLVAR

          &EACH

            MD 1

          &END EACH

          COMMON_ITERATION_LEVELS 100000

        &END COLVAR

      &END PRINT

    &END METADYN

  &END FREE_ENERGY


&END MOTION


&FORCE_EVAL

  STRESS_TENSOR ANALYTICAL

  METHOD QS # use Quickstep - electronic structure module of CP2K

  &DFT


    BASIS_SET_FILE_NAME ${DATA_PATH}/GTH_BASIS_SETS

    POTENTIAL_FILE_NAME ${DATA_PATH}/GTH_POTENTIALS


    &QS

      ALMO_SCF F

      EPS_DEFAULT 1.0E-13 # overall accuracy of the Kohn-Sham matrix build

      EXTRAPOLATION USE_GUESS

    &END QS


    &MGRID

      CUTOFF 400

      NGRIDS 4

    &END MGRID


    &XC

      &XC_FUNCTIONAL BLYP

      &END XC_FUNCTIONAL

    &END XC


    &SCF

      ADDED_MOS 200

      EPS_SCF 1.0E-7

      SCF_GUESS ATOMIC

      MAX_SCF  500


      &MIXING

          METHOD PULAY_MIXING #DIRECT_P_MIXING

          ALPHA   0.30

      &END


      &PRINT

        &RESTART

          BACKUP_COPIES 1

          &EACH

            QS_SCF 1

            JUST_ENERGY 1

          &END EACH

        &END RESTART

      &END PRINT


    &END SCF


    &KPOINTS

       SCHEME  MONKHORST-PACK  4 6 4

       SYMMETRY FALSE

       EPS_GEO 1.e-8

       FULL_GRID TRUE

       VERBOSE TRUE

       PARALLEL_GROUP_SIZE  4

    &END KPOINTS


  &END DFT


  &SUBSYS

    &CELL

      ABC 9.002 4.501 6.04

      MULTIPLE_UNIT_CELL 1 1 1

        &CELL_REF

          ABC 10.8024 5.4012 7.248

        &END CELL_REF

    &END CELL

    &TOPOLOGY

      MULTIPLE_UNIT_CELL 1 1 1

    &END



    &COORD

      SCALED T

      Mg   0.75   0.0    0.75

      H    0.902  0.304  0.75

      H    0.598  0.696  0.75

      Mg   0.0    0.5    0.0

      H    0.152  0.196  0.0

      H    0.348  0.804  0.0

      Mg   0.25   0.0    0.75

      H    0.402  0.304  0.75

      H    0.098  0.696  0.75

      Mg   0.5    0.5    0.0

      H    0.652  0.196  0.0

      H    0.848  0.804  0.0

      Mg   0.75   0.0    0.25

      H    0.902  0.304  0.25

      H    0.598  0.696  0.25

      Mg   0.0    0.5    0.5

      H    0.152  0.196  0.5

      H    0.348  0.804  0.5

      Mg   0.25   0.0    0.25

      H    0.402  0.304  0.25

      H    0.098  0.696  0.25

      Mg   0.5    0.5    0.5

      H    0.652  0.196  0.5

      H    0.848  0.804  0.5

    &END COORD


    &KIND Mg

      BASIS_SET TZV2P-GTH

      POTENTIAL GTH-BLYP-q2

    &END KIND


    &KIND H

      BASIS_SET TZV2P-GTH

      POTENTIAL GTH-BLYP-q1

    &END KIND


    &COLVAR

      &QPARM

        ATOMS_FROM 22

        ATOMS_TO 2 3 5 6 8 9 11 12 14 15 17 18 20 21 23 24

        L 4

        RCUT 2.7

        ALPHA 6.0

      &END QPARM

    &END COLVAR



    &COLVAR

      &QPARM

        ATOMS_FROM 10

        ATOMS_TO 2 3 5 6 8 9 11 12 14 15 17 18 20 21 23 24

        L 6

        RCUT 2.7

        ALPHA 6.0

      &END QPARM

    &END COLVAR


    &COLVAR

      &QPARM

        ATOMS_FROM 22

        ATOMS_TO 1 4 7 10 13 16 19

        L 4

        RCUT 4.1

        ALPHA 7.0

      &END QPARM

    &END COLVAR


    &COLVAR

      &QPARM

        ATOMS_FROM 22

        ATOMS_TO 1 4 7 10 13 16 19

        L 6

        RCUT 4.1

        ALPHA 7.0

      &END QPARM

    &END COLVAR


  &END SUBSYS

&END FORCE_EVAL
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