[CP2K:9643] ANNEALING for a VARIABLE CELL

tfran... at gmail.com tfran... at gmail.com
Wed Nov 8 10:29:10 CET 2017


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 <javascript:>" <
> tfra... at gmail.com <javascript:>>:
>
> 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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