[CP2K:9643] ANNEALING for a VARIABLE CELL
tfran... at gmail.com
tfran... at gmail.com
Wed Nov 8 09:29:10 UTC 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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