! plumed_metad.inp - the same well-tempered metadynamics as
! nacl_dissociation_wtmetad.inp, but with PLUMED as the bias engine.
! Chapter 15, step 2b.  Needs a CP2K built with PLUMED: "cp2k.psmp -v" must
! list "plumed2" among the cp2kflags (toolchain: --with-plumed=install;
! CMake: -DCP2K_USE_PLUMED=ON).
!
!   mpirun -np 64 cp2k.psmp -i plumed_metad.inp -o plumed_metad.out
!   mpirun -np 16 cp2k.psmp -E LEVEL=xtb -E STEPS=200000 -i plumed_metad.inp -o plumed_metad_xtb.out
! PLUMED writes HILLS, COLVAR (as named in plumed.dat) and its log PLUMED.OUT.
! Free energy: plumed sum_hills --hills HILLS --mintozero --outfile fes.dat

@SET LEVEL ${LEVEL-dft}
@SET COORD ${COORD-nacl_eq.xyz}

&GLOBAL
  PROJECT nacl_plumed_${LEVEL}
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL

@INCLUDE 'nacl_${LEVEL}_force_eval.inc'

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS ${STEPS-40000}
    TIMESTEP 0.5
    TEMPERATURE 300.0
    &THERMOSTAT
      TYPE CSVR
      REGION GLOBAL
      &CSVR
        TIMECON 100.0
      &END CSVR
    &END THERMOSTAT
  &END MD
  &FREE_ENERGY
    METHOD METADYN
    &METADYN
      ! everything else (CVs, hills, walls, output) is defined in plumed.dat;
      ! the CP2K &COLVAR sections in the include file are simply not used here
      USE_PLUMED T
      PLUMED_INPUT_FILE plumed.dat
    &END METADYN
  &END FREE_ENERGY
  &PRINT
    &TRAJECTORY
      FORMAT XYZ
      &EACH
        MD 10
      &END EACH
    &END TRAJECTORY
    &RESTART
      BACKUP_COPIES 0
      &EACH
        MD 100
      &END EACH
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
  &END PRINT
&END MOTION