[CP2K:9643] ANNEALING for a VARIABLE CELL
tfran... at gmail.com
tfran... at gmail.com
Wed Nov 8 09:35:25 UTC 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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