[CP2K:9643] ANNEALING for a VARIABLE CELL

tfran... at gmail.com tfran... at gmail.com
Wed Nov 8 10:35:25 CET 2017


Dear Prof. Marcella!
You are right! Thanks, I forgot to change the ensemble...

All the best,
Tommy

Il giorno mercoledì 8 novembre 2017 10:32:52 UTC+1, Marcella Iannuzzi ha 
scritto:
>
> Hi, 
>
> by annealing the NVT ensemble makes no sense.
> Regards
> Marcella
>
>
> On Wednesday, November 8, 2017 at 10:29:10 AM UTC+1, tfra... at gmail.com 
> wrote:
>>
>> Hi Matthias!
>> Thanks for the tip! I commented it, but now the calculation crashes with 
>> a warning concerning the THERMOSTAT (even if I read in the other posts and 
>> in the manual that the thermostat should not be considered when dealing 
>> with the annealing):
>>
>>
>>
>>  *******************************************************************************
>>  *   ___                                                                 
>>       *
>>  *  /   \                                                                 
>>      *
>>  * [ABORT]      One constant temperature ensemble has been required, but 
>> no    *
>>  *  \___/     thermostat for the particles has been defined. You may want 
>> to   *
>>  *    |      change your input and add a THERMOSTAT section in the MD 
>> section. *
>>  *  O/|                                                                   
>>      *
>>  * /| |                                                                   
>>      *
>>  * / \                             
>>  motion/thermostat/thermostat_methods.F:282 *
>>
>>  *******************************************************************************
>>
>>
>>  ===== Routine Calling Stack =====
>>
>>             2 qs_mol_dyn_low
>>             1 CP2K
>>
>>
>>
>>
>>
>>
>>
>> At this point i think there is something more missing or wrong in my 
>> input...
>>
>>
>> Thanks in advance,
>> Best,
>> Tommy
>>
>>
>> Il giorno mercoledì 8 novembre 2017 04:21:46 UTC+1, Matthias Krack ha 
>> scritto:
>>>
>>> Hi Tommaso 
>>>
>>> It seems that you forgot to comment the &END of the commented 
>>> &THERMOSTAT section above the &ENERGY section which prematurely ends your 
>>> &MD section.
>>>
>>> Best regards 
>>>
>>> Matthias
>>>
>>> Am 07.11.2017 um 19:07 schrieb "tfra... at gmail.com" <tfra... at gmail.com
>>> >:
>>>
>>> Dear all, 
>>> I'd like to ask help for properly setting the annealing calculation of 
>>> my molecular crystal. The ultimate goal would be description of the cell 
>>> dynamic from a high temperature monoclinic phase to low temperature 
>>> triclinic one. I would like to test both heating and cooling procedures, 
>>> with the intent to identify the collective variables to later use in a 
>>> metadynamic calculation. 
>>>
>>> So, as I set the input (heating mode) following the few examples 
>>> reported, the calculation crashes saying that in the &PRINT section the 
>>> &ENERGY block is not recognized. Can you kindly help me fix the problem or 
>>> tell me I should avoid to put in the input file? 
>>>
>>> Here the input:
>>>
>>>  &GLOBAL
>>>    PRINT_LEVEL  MEDIUM
>>>    PROJECT_NAME ANN
>>>    RUN_TYPE  MD
>>>    WALLTIME 23:00:00
>>>  &END GLOBAL
>>>
>>>  &MOTION
>>>     &MD
>>>     ENSEMBLE NVT
>>>     STEPS  2000
>>>     TIMESTEP 1.00
>>>     TEMPERATURE 180.0
>>>     COMVEL_TOL 1.0E-8
>>>    * ANNEALING_CELL 0.5*
>>> #    &THERMOSTAT
>>> #      TYPE CSVR
>>> #      &CSVR
>>> #        TIMECON 50
>>> #      &END CSVR
>>>     &END
>>>     &PRINT
>>>       &ENERGY
>>>         FILENAME =md.ener
>>>         &EACH
>>>           MD 1
>>>         &END EACH
>>>       &END ENERGY
>>>       &PROGRAM_RUN_INFO
>>>         &EACH
>>>           MD 1
>>>         &END EACH
>>>       &END PROGRAM_RUN_INFO
>>>     &END PRINT
>>>   &END MD
>>>   &PRINT
>>>     &TRAJECTORY
>>>       FILENAME =md.xyz
>>>         &EACH
>>>           MD 1
>>>         &END EACH
>>>     &END TRAJECTORY
>>>     &RESTART
>>>       FILENAME =md.restart
>>>       BACKUP_COPIES 0
>>>      &EACH
>>>         MD 10
>>>       &END EACH
>>>     &END RESTART
>>>     &RESTART_HISTORY
>>>       &EACH
>>>         MD 10
>>>       &END EACH
>>>     &END RESTART_HISTORY
>>>   &END PRINT
>>>  &END MOTION
>>>
>>>  &FORCE_EVAL
>>>    METHOD  QS
>>>    &DFT
>>>      BASIS_SET_FILE_NAME BASIS_SET
>>>      POTENTIAL_FILE_NAME POTENTIAL
>>>      UKS  T
>>>      MULTIPLICITY  1
>>>      &SCF
>>>        MAX_SCF  500
>>>        EPS_SCF     9.9999999999999995E-07
>>>        SCF_GUESS  ATOMIC
>>>        &OT  T
>>>          ALGORITHM  IRAC
>>>          MINIMIZER  DIIS
>>>          PRECONDITIONER  FULL_KINETIC
>>>        &END OT
>>>        &OUTER_SCF  T
>>>          EPS_SCF     9.9999999999999995E-07
>>>          MAX_SCF  10
>>>        &END OUTER_SCF
>>>      &END SCF
>>>      &QS
>>>        EPS_DEFAULT     1.0000000000000000E-10
>>>        EXTRAPOLATION  ASPC
>>>        EXTRAPOLATION_ORDER  4
>>>      &END QS
>>>      &MGRID
>>>        NGRIDS  5
>>>        CUTOFF     6.0000000000000000E+02
>>>        REL_CUTOFF     6.0000000000000000E+01
>>>      &END MGRID
>>>      &XC
>>>        DENSITY_CUTOFF     1.0000000000000000E-10
>>>        GRADIENT_CUTOFF     1.0000000000000000E-10
>>>        TAU_CUTOFF     1.0000000000000000E-10
>>>        &XC_FUNCTIONAL  NO_SHORTCUT
>>>          &PBE  T
>>>          &END PBE
>>>        &END XC_FUNCTIONAL
>>>        &VDW_POTENTIAL
>>>          POTENTIAL_TYPE  PAIR_POTENTIAL
>>>          &PAIR_POTENTIAL
>>>            TYPE  DFTD3(BJ)
>>>            PARAMETER_FILE_NAME ./dftd3.dat
>>>            REFERENCE_FUNCTIONAL PBE
>>>            CALCULATE_C9_TERM  T
>>>            REFERENCE_C9_TERM  T
>>>            VERBOSE_OUTPUT  T
>>>          &END PAIR_POTENTIAL
>>>        &END VDW_POTENTIAL
>>>      &END XC
>>>    &END DFT
>>>    &SUBSYS
>>>      &CELL
>>>        A     2.0731000000000002E+01    0.0000000000000000E+00   
>>>  0.0000000000000000E+00
>>>        B     1.6600000000000000E-03    1.4442399999999999E+01   
>>>  0.0000000000000000E+00
>>>        C    -4.6196099999999998E+00   -6.6000000000000000E-04   
>>>  1.4826380000000004E+01
>>>        PERIODIC  XYZ
>>>        MULTIPLE_UNIT_CELL  1 1 1
>>>      &END CELL
>>>      &COORD
>>>  S    7.622173    0.787062    2.602696
>>>  S   10.024760   16.523216   11.155081
>>>  S    6.768842   -0.348410    9.481586
>>>  S   10.878093   17.658689    4.276192
>>>  S    9.76797 ....
>>>
>>> ....
>>>      &KIND N2
>>>        BASIS_SET TZV2P-MOLOPT-GTH
>>>        ELEMENT N
>>>        POTENTIAL GTH-PBE-q5
>>>        &POTENTIAL
>>> 2 3
>>> 0.2837905100000000E+00 2 -0.1241522559000000E+02  0.1868095920000000E+01
>>> 2
>>> 0.2554050000000000E+00 1  0.1363026257000000E+02
>>> 0.2454945300000000E+00 0
>>>        &END POTENTIAL
>>>        &BS  T
>>>          &ALPHA
>>>            NEL  -2
>>>            L  1
>>>            N  2
>>>          &END ALPHA
>>>          &BETA
>>>            NEL  2
>>>            L  1
>>>            N  2
>>>          &END BETA
>>>        &END BS
>>>      &END KIND
>>>      &TOPOLOGY
>>>        NUMBER_OF_ATOMS  256
>>>        MULTIPLE_UNIT_CELL  1 1 1
>>>      &END TOPOLOGY
>>>    &END SUBSYS
>>>  &END FORCE_EVAL
>>>
>>>
>>>
>>>
>>>
>>> Thanks in advance for the help!!!
>>> All the Best,
>>> Tommaso
>>>
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