%METAVAR%TEMP_TOL Vs. %METAVAR%WALL

Francesco francesc... at gmail.com
Fri Jun 20 17:58:51 CEST 2008


Hi to all,

I've just updated with CVS and compiled the latest version of cp2k, to
try to solve the
%ROOT%MOTION%FREE_ENERGY%METADYN%TEMP_TOL problem I found.
Unfortunately, results  are
the same.

Any suggestion?

Thanks in Advance
Francesco



On 13 Giu, 17:23, Francesco <francesc... at gmail.com> wrote:
> Hi,
>
> trying to increase my confidence with cp2k & metadynamics by
> reproducing the SN2 reaction
> of Ensing et al.  At the moment I'm using an extended lagrangian with
> walls to constrain
> the colvar, no hills yet. I've had some problems to
> add the walls on the colvar, since I found difficult to turn them on.
>
> In principle, there is a wall_minus at -4 and a wall_plus at +4,
> colvar is around -2 at
> the beginning of the simulation. To test that the walls were active, I
> did a very simple
> test.  I put wall_minus at +4 and wall_plus at -4.
> This way, at the first MD step I should find crazy potential energy.
>
> However, if I set any TEMP_TOL (from 0.0 to 1.E10) for the METAVAR
> %ROOT%MOTION%FREE_ENERGY%METADYN%TEMP_TOL
> nothing happens, the potential energy at the first MD step is the
> total scf energy.
>
> As I simply remove the TEMP_TOL for the METAVAR from the input, the
> potential energy at
> the first MD step, as expected, goes crazy because of the walls.
>
> In short, it seems to me that the walls are active if TEMP_TOL on the
> METAVAR is not
> included in the input. Is it that normal ? Am I missing something of
> the story ?
>
> Here is the input for a fast (less then 5 mins on a Xeon quadcore)
> test.
> Thanks,
> francesco
>
> &MOTION
>    &MD
>      COMVEL_TOL 1.0E-08
>      ANGVEL_ZERO T
>      ENSEMBLE NVT
>      TEMPERATURE 300.0
>      STEPS 10
>      TIMESTEP 0.5
>      &THERMOSTAT
>         TYPE NOSE
>         REGION GLOBAL
>         &NOSE
>         &END NOSE
>      &END THERMOSTAT
>    &END MD
>    &FREE_ENERGY
>      METHOD METADYN
>      &METADYN
>        DO_HILLS F
>        LAGRANGE T
>        TEMPERATURE 300.0
>        TEMP_TOL 80.0
>        WW 0.0005
>        &METAVAR
>          MASS 10.0
>          SCALE 0.15
>          LAMBDA 0.5
>          COLVAR 1
>          &WALL
>            TYPE QUADRATIC
>            POSITION 4.0
>            &QUADRATIC
>              K 100.0
>              DIRECTION WALL_MINUS
>            &END QUADRATIC
>          &END WALL
>          &WALL
>            TYPE QUADRATIC
>            POSITION -4.0
>            &QUADRATIC
>              K 100.0
>              DIRECTION WALL_PLUS
>            &END QUADRATIC
>          &END WALL
>        &END METAVAR
>        &PRINT
>          &COLVAR
>            FILENAME =colvar
>          &END COLVAR
>        &END PRINT
>      &END METADYN
>    &END FREE_ENERGY
>    &PRINT
>      &TRAJECTORY
>        &EACH
>          MD 2
>        &END EACH
>      &END TRAJECTORY
>      &VELOCITIES
>        &EACH
>          MD 2
>        &END EACH
>      &END VELOCITIES
>      &RESTART
>        &EACH
>          MD 10
>        &END EACH
>      &END RESTART
>    &END PRINT
>    &GEO_OPT
>    &END GEO_OPT
> &END MOTION
> &FORCE_EVAL
>    METHOD Quickstep
>    &DFT
>       &POISSON
>           POISSON_SOLVER WAVELET
>           PERIODIC NONE
>       &END POISSON
>       BASIS_SET_FILE_NAME BASIS_AU
>       POTENTIAL_FILE_NAME POT_AU
>       CHARGE -1
>      &MGRID
>        CUTOFF 280
>      &END MGRID
>      &QS
>        EXTRAPOLATION ASPC
>        EXTRAPOLATION_ORDER 3
>      &END QS
>      &SCF
>        EPS_SCF 1.0E-6
>        SCF_GUESS ATOMIC
>        &PRINT
>          &RESTART OFF
>          &END
>        &END PRINT
>        &OT
>          MINIMIZER DIIS
>          N_DIIS 7
>          PRECONDITIONER FULL_SINGLE_INVERSE
>        &END OT
>        &OUTER_SCF
>          EPS_SCF 1.0E-4
>          MAX_SCF 4
>        &END OUTER_SCF
>      &END SCF
>      &XC
>        &XC_FUNCTIONAL BLYP
>        &END XC_FUNCTIONAL
>      &END XC
>    &END DFT
>    &SUBSYS
>      &CELL
>        ABC 12.0 12.0 12.0
>        UNIT ANGSTROM
>        PERIODIC NONE
>      &END CELL
>      &COORD
>   C      6.21755040790000        6.27945039380000
> 5.87094203540000
>   Cl     8.06896049700000        6.19655506190000
> 6.18039982360000
>   Cl     3.14468329460000        5.68026996200000
> 5.90402508870000
>   H      5.81537329980000        6.79388677010000
> 6.75597666210000
>   H      5.90571792570000        5.23287421340000
> 5.79791183930000
>   H      6.05556449220000        6.86392371860000
> 4.95315969410000
>      &END COORD
>      &VELOCITY
>   -2.214634000000000E-004 -2.388178000000000E-004
> -4.611093000000000E-004
>   -3.043920000000000E-005  6.815900000000000E-005
> 1.200276000000000E-004
>    1.033677000000000E-004  4.250750000000000E-005
> 6.534730000000000E-005
>   -3.199348000000000E-004 -1.111403800000000E-003
> -3.637730000000000E-005
>    3.678017000000000E-004  2.676782000000000E-004
> -7.108579000000001E-004
>    2.604120000000000E-005 -2.029183000000000E-004
> -2.782362000000000E-004
>      &END VELOCITY
>      &KIND H
>        BASIS_SET DZVP-GTH-BLYP
>        POTENTIAL GTH-BLYP-q1
>      &END KIND
>      &KIND C
>        BASIS_SET DZVP-GTH-BLYP
>        POTENTIAL GTH-BLYP-q4
>      &END KIND
>      &KIND Cl
>        BASIS_SET DZVP-GTH-BLYP
>        POTENTIAL GTH-BLYP-q7
>      &END KIND
>      &COLVAR
>        &DISTANCE_DIFFERENCE
>           ATOMS 1 2 1 3
>        &END DISTANCE_DIFFERENCE
>      &END COLVAR
>    &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>    RUN_TYPE MD
>    PROJECT cp2k
>    PRINT_LEVEL LOW
> &END GLOBAL


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