[CP2K-user] [CP2K:18073] SCF slow down after hundreds of steps

[Dragoon]

Hi,

I'm new to CP2K and trying to setup an AIMD simulation for 1 Mn2+ and 69 
water molecules. The job runs on 144 cpus with 5GB/cpu memory.
I noticed that after hundreds of MD steps, the calculation time for each 
step increases from 4-8 s/step to tens of seconds. I even got 2453 seconds 
and 5114 seconds for two steps.
The 2453s long step took 2 SCF steps:
     1 OT DIIS     0.15E+00    1.7     0.00001472     -1292.4330648654 
-1.29E+03
     2 OT DIIS     0.15E+00  667.8     0.00000884     -1292.4330876796 
-2.28E-05
The 5114s long step took 3 SCF steps:
     1 OT DIIS     0.15E+00 2766.3     0.00002727     -1292.4373004578 
-1.29E+03
     2 OT DIIS     0.15E+00  154.7     0.00001826     -1292.4373848508 
-8.44E-05
     3 OT DIIS     0.15E+00    1.7     0.00000377     -1292.4374551945 
-7.03E-05
I also remember that previous runs with 3 GB/cpu or less stopped with 
out-of-memory error after hundreds of steps.
I pasted my input file contents below. Any help is greatly appreciated. 
Also, any suggestions on cutoff, basis and functional (as well as any other 
aspects) are greatly appreciated. 

Best,
Zhuoran

&GLOBAL
  PROJECT mn_water_nvt
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
  FFTW_PLAN_TYPE EXHAUSTIVE
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &KIND Mn
      ELEMENT   Mn
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q15
    &END KIND
    &KIND H
      ELEMENT   H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      ELEMENT   O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &CELL
      SYMMETRY CUBIC
      ABC 12.777326 12.777326 12.777326 
    &END CELL
    &COORD
      @INCLUDE ../mn_water_aimd_init.xyz
    &END COORD
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE +2
    MULTIPLICITY 6
    UKS
    &QS
      EPS_DEFAULT 1.0E-12
      EPS_PGF_ORB 1.0E-07
    &END QS
    &MGRID
      NGRIDS 4
      CUTOFF 450
      REL_CUTOFF 60
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_DERIV NN10_SMOOTH
        XC_SMOOTH_RHO NN10
      &END XC_GRID
      &vdW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          PARAMETER_FILE_NAME dftd3.dat
          REFERENCE_FUNCTIONAL PBE
        &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 100
      &OT
        PRECONDITIONER FULL_ALL
        MINIMIZER DIIS
        ENERGY_GAP  0.001
      &END OT
      &OUTER_SCF
        MAX_SCF 50
        EPS_SCF 1.0E-5
      &END
      &PRINT
        &RESTART
           &EACH
             MD 1000
           &END EACH
        &END
      &END
    &END SCF
  &END DFT
  &PRINT
    &GRID_INFORMATION ON
    &END GRID_INFORMATION
  &END PRINT
&END FORCE_EVAL
&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 10000
    TIMESTEP 0.5
    TEMPERATURE 300
    &THERMOSTAT
      TYPE NOSE
      REGION MASSIVE
      &NOSE
        LENGTH  6
        MTS     4
        TIMECON 10.00
        YOSHIDA 9
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &RESTART
      BACKUP_COPIES 0
      &EACH
        MD 1000
      &END EACH
    &END RESTART
    &RESTART_HISTORY
      &EACH
        MD 0
      &END EACH
    &END RESTART_HISTORY
    &TRAJECTORY
      FORMAT XYZ
      &EACH
        MD 1
      &END EACH
      ADD_LAST NUMERIC
    &END TRAJECTORY
    &STRESS
      &EACH
        MD 1
      &END EACH
      ADD_LAST NUMERIC
    &END STRESS
  &END PRINT
&END MOTION
&EXT_RESTART
  RESTART_FILE_NAME mn_water_nvt.restart
&END

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