[CP2K-user] [CP2K:15597] How to Speed Up Vibrational Analysis with SCCS

[Krack Matthias (PSI)]

Hi, I am afraid, you will have to invest much more resources than 16 cores for a vibrational analysis of such a system.

M.

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Ruel
Gesendet: Freitag, 18. Juni 2021 18:28
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:15597] How to Speed Up Vibrational Analysis with SCCS

Hi everyone,

I would like to obtain the thermodynamic properties of a nanocrystal in water using CP2K and SCCS implicit solvation model. However, the calculation is taking too much time (6 days, 16 cores).
Any suggestions will be greatly appreciated. Here's my input file.

 &GLOBAL
   PRINT_LEVEL  HIGH
   PROJECT_NAME nacl
   RUN_TYPE  VIBRATIONAL_ANALYSIS
 &END GLOBAL
 &VIBRATIONAL_ANALYSIS
          FULLY_PERIODIC F
          THERMOCHEMISTRY T
          NPROC_REP 16
 &END VIBRATIONAL_ANALYSIS
 &FORCE_EVAL
   METHOD  QS
   #STRESS_TENSOR  NUMERICAL
   &DFT
     BASIS_SET_FILE_NAME ./BASIS_MOLOPT
     POTENTIAL_FILE_NAME ./GTH_POTENTIALS
     WFN_RESTART_FILE_NAME nacl-RESTART.wfn
     UKS  T
     ROKS  F
     #MULTIPLICITY  1
     CHARGE  0
     &SCF
       MAX_SCF  1000
       EPS_SCF     3.0000000000000001E-07
       SCF_GUESS  RESTART
       &OT  T

               MINIMIZER DIIS
        #PRECONDITIONER FULL_SINGLE_INVERSE
         ALGORITHM  STRICT
         #MINIMIZER  CG
         #LINESEARCH  2PNT
         PRECONDITIONER  FULL_ALL
         #ENERGY_GAP     1.0000000000000000E-03
       &END OT
       &DIAGONALIZATION  F
         ALGORITHM  STANDARD
       &END DIAGONALIZATION
     &END SCF
     &QS
                      METHOD GPW
                      EPS_DEFAULT     3.0000000000000000E-7
             EXTRAPOLATION USE_GUESS
     &END QS
     &MGRID
       NGRIDS  4
       CUTOFF     5.0000000000000000E+02
       REL_CUTOFF     8.0000000000000000E+01
     &END MGRID
     &XC
       #DENSITY_CUTOFF     1.0000000000000000E-10
       #GRADIENT_CUTOFF     1.0000000000000000E-10
       #TAU_CUTOFF     1.0000000000000000E-10
                      &XC_FUNCTIONAL
          &PBE
            PARAMETRIZATION PBESOL
          &END PBE
        &END XC_FUNCTIONAL
       &VDW_POTENTIAL
         POTENTIAL_TYPE  PAIR_POTENTIAL
         &PAIR_POTENTIAL
           R_CUTOFF     1.2000000000000000E+01
           TYPE  DFTD3
           PARAMETER_FILE_NAME ./dftd3.dat
           REFERENCE_FUNCTIONAL PBE
           CALCULATE_C9_TERM  T
           LONG_RANGE_CORRECTION  T
           VERBOSE_OUTPUT  T
         &END PAIR_POTENTIAL
       &END VDW_POTENTIAL
     &END XC
          #&KPOINTSep
    #     SCHEME MONKHORST-PACK 2 2 2
    #     SYMMETRY OFF
    #     WAVEFUNCTIONS REAL
    #     FULL_GRID .TRUE.
    #     PARALLEL_GROUP_SIZE  0
          #&END KPOINTS
          &SCCS on
      DIELECTRIC_CONSTANT 78.4
      EPS_SCF 1.0e-3
      EPS_SCCS 3.0E-6
      #GAMMA 29.29
      #DERIVATIVE_METHOD CD5
      MAX_ITER 150
      METHOD ANDREUSSI
      &ANDREUSSI
      #  RHO_MAX 1.0e-4
      #  RHO_MIN 1.0e-5
      &END ANDREUSSI
#     #METHOD FATTEBERT-GYGI
#     # &FATTEBERT-GYGI
#     #   BETA 1.3
#     #   RHO_ZERO 7.8E-4
#      #&END FATTEBERT-GYGI
      #MIXING 0.6
    &END SCCS
     &PRINT
            &SCCS on
         &EACH
           QS_SCF 1
         &END EACH
       &END SCCS
       &MULLIKEN  SILENT
         FILENAME mulliken.out
       &END MULLIKEN
     &END PRINT
   &END DFT
 &SUBSYS
    &CELL
                      ABC  50   50  50
                      #PERIODIC  XYZ
                      PERIODIC  NONE
                      #MULTIPLE_UNIT_CELL  1 2 1
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME coord.xyz
      COORDINATE XYZ
      CONN_FILE_FORMAT OFF
      #MULTIPLE_UNIT_CELL 1 2 1
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
     &KIND H
       BASIS_SET DZVP-MOLOPT-SR-GTH-q1
       POTENTIAL GTH-PBE-q1
     &END KIND
     &KIND N
       BASIS_SET DZVP-MOLOPT-GTH-q5
       POTENTIAL GTH-PBE-q5
     &END KIND
     &KIND O
       BASIS_SET DZVP-MOLOPT-SR-GTH-q6
       POTENTIAL GTH-PBE-q6
     &END KIND
     &KIND C
       BASIS_SET DZVP-MOLOPT-SR-GTH-q4
       POTENTIAL GTH-PBE-q4
     &END KIND
     &KIND Zr
       BASIS_SET DZVP-MOLOPT-SR-GTH-q12
       POTENTIAL GTH-PADE-q12
     &END KIND
          &KIND Cl
     BASIS_SET DZVP-MOLOPT-SR-GTH-q7
     POTENTIAL GTH-PBE-q7
     &END KIND
          &KIND Na
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
   &END SUBSYS
 &END FORCE_EVAL
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