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

[Rustam]

See discussion 
here: https://groups.google.com/forum/#!topic/cp2k/8GYPs8VXpDQ

On Thursday, August 11, 2016 at 2:44:44 PM UTC-4, Amandine Chouanard wrote:
>
> 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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