[CP2K-user] [CP2K:20330] Dipole Calculation Randomly Freezing

[Sam Varner]

Hello,

I am trying to loop over frames using reftraj and calculate the molecular 
dipole moments. I believe my input script is correct since the calculation 
works for some amount of time before eventually freezing.

Upon freezing, there are no errors, and the program does not terminate, I 
just notice the dipole files no longer output and the cp2k.out file stops 
updating. The calculation appears to freeze right before outputting the 
fermi energy and the LOCALIZATION.

I have tried using the ASE cp2k calculator as well as the direct cp2k.psmp, 
and both encountered the same issue.

Here is my abridged cp2k input script:

&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
         ...
      &END SCF
      &XC
         ...
      &END XC
      &LS_SCF
         MAX_SCF 50
      &END LS_SCF
      &MGRID
         CUTOFF [eV] 1.088455440974689736e+04
      &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

Thank you so much for any guidance you can give! I have been stuck on this 
for quite some time now.

Best,
Sam

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