[CP2K:9643] ANNEALING for a VARIABLE CELL

Marcella Iannuzzi marci... at gmail.com
Wed Nov 8 10:32:52 CET 2017


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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