[CP2K-user] [CP2K:20329] Dipole Calculation Freezing

[Sam Varner]

Hello,

I am trying to loop over a set of frames and calculate the molecular 
dipoles. I am using reftraj to go over the frames, and the LOCALIZE method 
to calculate the molecular dipoles.

I am running into an issue where it randomly freezes after computing a 
number of frames (sometimes 30, sometimes 80, sometimes 100). I am not sure 
why this is happening, and there is no error output. The calculation does 
not abort, it just freezes and won't continue. The freeze happens right 
before the fermi energy is printed and the LOCALIZE section is printed.

I have also tried using the ASE cp2k calculator with cp2k_shell.psmp, but 
that had the same issue. The freezing does not occur when I do not 
calculate the dipoles, so the issue must be tied to that.

Here is an example input script with relevant information included:

&GLOBAL
   EXTENDED_FFT_LENGTHS T
   PROJECT cp2k
   RUN_TYPE MD
&END GLOBAL

&MOTION
   &MD
      ENSEMBLE REFTRAJ
      STEPS 1000
      &REFTRAJ
         TRAJ_FILE_NAME input.xyz
         EVAL_ENERGY_FORCES T
      &END REFTRAJ
   &END MD
&END MOTION
      
&FORCE_EVAL
   METHOD Quickstep
   &DFT
      BASIS_SET_FILE_NAME BASIS_FILE
      POTENTIAL_FILE_NAME POTENTIAL_FILE
      &LOCALIZE
         &PRINT
            &MOLECULAR_DIPOLES
               PERIODIC T
               REF COM
               FILENAME ./dipoles/dipole
               &EACH
                  QS_SCF 1
               &END EACH
            &END MOLECULAR_DIPOLES
         &END PRINT
      &END LOCALIZE
      &QS
         METHOD GPW
         EXTRAPOLATION PS
         EXTRAPOLATION_ORDER 3
         EPS_DEFAULT 1.0E-12
      &END QS
      &POISSON
         PERIODIC XYZ
      &END POISSON
      &SCF
         EPS_SCF 1.0E-6
         SCF_GUESS ATOMIC
         MAX_SCF 30
         &OT T
            MINIMIZER DIIS
            PRECONDITIONER FULL_SINGLE_INVERSE
         &END OT
         &OUTER_SCF
            TYPE NONE
            EPS_SCF 1.E-6
            MAX_SCF 10
         &END OUTER_SCF
      &END SCF
      &XC
         &XC_FUNCTIONAL
            ...
         &END XC_FUNCTIONAL
         &VDW_POTENTIAL
            ...
         &END VDW_POTENTIAL
      &END XC
      &LS_SCF
         MAX_SCF 50
      &END LS_SCF
      &MGRID
         CUTOFF 800
      &END MGRID
   &END DFT
   &SUBSYS
      &TOPOLOGY
         &GENERATE
            BONDLENGTH_MAX 1.15
            BONDLENGTH_MIN 0.85
            BONDPARM VDW
            CREATE_MOLECULES T
         &END GENERATE
         &MOL_SET
            &MOLECULE
               CONNECTIVITY GENERATE
               NMOL 215
            &END MOLECULE
         &END MOL_SET
      &END TOPOLOGY
      &KIND H
         ...
      &END KIND
      &KIND O
         ...
      &END KIND
      &COORD
         ...
      &END COORD
      &CELL
         PERIODIC XYZ
         ...
      &END CELL
   &END SUBSYS
&END FORCE_EVAL

Any help would be greatly appreciated! Thank you so much in advance!

Best,
Sam

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