[CP2K:1124] Re: %METAVAR%TEMP_TOL Vs. %METAVAR%WALL

Teodoro Laino teodor... at gmail.com
Fri Jun 20 23:29:12 CEST 2008


> %METADYN%TEMPERATURE and with every value that I put as %ROOT%MOTION
> %FREE_ENERGY%METADYN%TEMP_TOL in the log file appears

are you sure with EVERY value? I'm ready to bet that if you put a  
huge number you don't see 0.00 ..
Anyway that value is a temperature in atomic units.. We may change  
the output in the future but at the moment
is absolutely a very low priority issue.

Teo

>
>  METADYN| Collective Variables Temperature
> control                          0.00
>
> Why?


>
> Thanks AGAIN
> Francesco
>
>
>
>
> On Jun 20, 6:58 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>> Francesco,
>>
>> if you don't put TEMP_TOL no temperature rescaling is performed over
>> the collective variables.
>> If you put TEMP_TOL the temperature of the COLVAR is rescaled
>> according the tolerance.
>> Now let me comment your message:
>>
>>>> I've had some problems to
>>>> add the walls on the colvar, since I found difficult to turn  
>>>> them on.
>>
>> walls are automatically turned on if you ask for them in the input
>> file (if not provide an
>> input, fast enough to be run (this usually means not more than few
>> SECONDS) for
>> debugging. The input file you provided merged in your message does
>> not show any
>> problem to me (as long as I was patience enough to run it)).
>>
>>
>>
>>>> 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.
>>
>> Very laudable effort.. BUT this is not the case since velocities are
>> rescaled in between
>> the velocity verlet.. so if you have temp_tol on you will never see
>> the potential going crazy
>> because velocities of the particles are rescaled to the value you
>> requested.
>>
>>>> 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.
>>
>> See above.
>>
>>
>>
>>>> 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.
>>
>> See above.
>>
>>>> In short, it seems to me that the walls are active if TEMP_TOL  
>>>> on the
>>>> METAVAR is not
>>>> included in the input.
>>
>> wrong conclusion. WALLS and TEMP_TOL have two independent setup.
>>
>>>> Is it that normal ? Am I missing something of
>>>> the story ?
>>
>> If you think how MD works it will be everything clear to you
>> (consider that velocities are
>> rescaled immediately after the integration).
>>
>> cheers,
>> Teo
>>
>>
>>
>>>> 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
> >




More information about the CP2K-user mailing list