[CP2K-user] [CP2K:18573] RESTART using REFTRAJ

['Colin Farrington' via cp2k]

Hi all,

I cant figure out how to restart a calculation that is partway through a 
reftraj trajectory without it starting at the beginning. I know I can just 
change the FIRST_SNAPSHOT, but I need to requeue a lot in my cluster since 
I get preempted a lot, so it needs to do it automatically. Any help would 
be appreciated! This is the input file I'm submitting and is a test system 
using Si.

 &MOTION

   &MD

     ENSEMBLE  REFTRAJ

STEP_START_VAL 2

 STEPS            10

     TIMESTEP     1

     TEMPERATURE     100

&REFTRAJ

        EVAL_FORCES

FIRST_SNAPSHOT 1

STRIDE 2

TRAJ_FILE_NAME Si.xyz

&END

&END

    &PRINT

     &RESTART  SILENT

       &EACH

         MD  1

       &END EACH

     &END RESTART

   &END PRINT
&END 
&DFT
...
&END

&SUBSYS

      &CELL

CELL_FILE_FORMAT CIF

CELL_FILE_NAME Si.cif

MULTIPLE_UNIT_CELL 1 1 1

    &END CELL

&TOPOLOGY

COORD_FILE_FORMAT XYZ

COORD_FILE_NAME Si.xyz

MULTIPLE_UNIT_CELL 1 1 1

&END

    &KIND Si

      BASIS_SET         DZVP-MOLOPT-GTH

      POTENTIAL         GTH-PBE-q4

    &END KIND

  &END SUBSYS

   &PRINT

     &FORCES  SILENT

       FILENAME =Frc_nvt.dat

     &END FORCES

   &END PRINT

&END FORCE_EVAL

&EXT_RESTART

RESTART_COUNTERS TRUE

&END

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