[CP2K:9643] ANNEALING for a VARIABLE CELL
Marcella Iannuzzi
marci... at gmail.com
Wed Nov 8 09:32:52 UTC 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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