Restart vibrational analysis cp2k

lorenzo briccolani

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Nov 15, 2023, 9:41:18 AM11/15/23

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Dear all,

I'd like to compute the vibrational modes of an organic molecule that has been adsorbed on a metal surface. The count works appropriately with the isolated molecule, but when I include the surface, I am unable to complete the vibrational study due to the time limit of 24 hours. Is it possible to restart the calculation, especially the frequencies? I've attached my input. Thank you for your assistance.

Best

Lorenzo Briccolani

##################################

&GLOBAL
PROJECT freq_single
RUN_TYPE vibrational_analysis
&END GLOBAL

&FORCE_EVAL
METHOD Quickstep
&DFT
   CHARGE 0
   LSD
   MULTIPLICITY 2
   BASIS_SET_FILE_NAME BASIS_MOLOPT
   POTENTIAL_FILE_NAME POTENTIAL

   &PRINT
    &MOMENTS
    &END
   &END

   &QS
   EPS_DEFAULT 1.0E-10
   EXTRAPOLATION ASPC
   EXTRAPOLATION_ORDER 3
   &END QS

  &XC
     &XC_FUNCTIONAL PBE
     &END XC_FUNCTIONAL
   &vdW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
           TYPE DFTD3
           PARAMETER_FILE_NAME dftd3.dat
           REFERENCE_FUNCTIONAL PBE
           &PRINT_DFTD MEDIUM
           &END
        &END PAIR_POTENTIAL
    &END vdW_POTENTIAL

   &END XC

  &POISSON
    PERIODIC XYZ
    POISSON_SOLVER PERIODIC
      &EWALD
       EWALD_TYPE SPME
       ALPHA 1
       GMAX 25
       O_SPLINE 6
     &END EWALD
   &END POISSON
&MGRID
     NGRIDS 5
     CUTOFF 600
     REL_CUTOFF 150
    &END MGRID

    &SCF
       MAX_SCF 800
       EPS_SCF 1.0E-7
       SCF_GUESS atomic

     &OT
       PRECONDITIONER FULL_ALL
       MINIMIZER CG
       ENERGY_GAP 0.01
     &END OT


     &OUTER_SCF
       MAX_SCF 50
       EPS_SCF 1.0E-07
     &END OUTER_SCF

    &END SCF
&END DFT

SUBSYS
******

END_SUBSYS

&VIBRATIONAL_ANALYSIS
# FULLY_PERIODIC
INTENSITIES
NPROC_REP 16
&END

Krack Matthias

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Nov 15, 2023, 10:54:02 AM11/15/23

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Dear Lorenzo

It is not possible to restart a vibrational analysis run with the current version of CP2K. You can only increase the level of parallelism by calculating more replica concurrently by providing a larger multiple of NPROC_REP as the total number of CPU cores for the batch run.

HTH

Matthias

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Marcella Iannuzzi

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Nov 16, 2023, 4:08:55 AM11/16/23

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Dear Lorenzo,

Only when using the MODE_SELECTIVE approach it is possible to restart vibrational analysis.

Regards

Marcella

lorenzo briccolani

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Nov 16, 2023, 5:43:16 AM11/16/23

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Ok! Thank you very much for your assistance.

Lorenzo

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