1) cd ~/WS_cp2k/SingleEnergy
2) To run the executable

   cwd=~/WS_cp2k/SingleEnergy

   export OMP_NUM_THREADS=8

   mpirun -np 4 --map-by core /opt/cp2k/exe/mpi-cuda/cp2k.psmp -i ${cwd}/energy.inp -o ${cwd}/energy.out

3) Examining the trajectory by creating a movie.xyz file from SingleEnergy-pos-Replica_nr_$a-1.xyz with the script
   for a in 01 02 03 04 05 06 07 08 09 10 ; do tail -n 9 SingleEnergy-pos-Replica_nr_${a}-1.xyz >> movie1.xyz ; done

   vmd movie1.xyz
   Graphics->Representations...->Drawing Method selects CPK->Reduce play speed and hit play.
   
4) Generating the energy profile from SingleEnergy-BAND${a}.out with the script
   for a in 1 2 3 4 5 6 7 8 9 10 11 12 ; do grep ENERGY  SingleEnergy-BAND${a}.out | tail -n 1 | awk '{print '${a}',$9}' ; done > SingleEnergy_profile
   xmgrace SingleEnergy_profile

##################################################################################
.inp file format
1. Global Section
&GLOBAL
  PROJECT Ar2
  RUN_TYPE ENERGY (Options: single point, geometry optimization and molecular dynamics)
  PRINT_LEVEL MEDIUM (Options: SILENT, LOW, MEDIUM (default), HIGH, and DEBUG)
  &TIMINGS
     THRESHOLD 0.000001
  &END
  WALLTIME 3600
&END GLOBAL

2. FORCE_EVAL section
&FORCE_EVAL
  METHOD QS (or FIST, QMMM ...)
  &MM
    &FORCEFIELD
      &BEND
      &BOND
      &CHARGE
      &NONBONDED
        &LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
    &END POISSON  
  &END MM
  &SUBSYS
    &CELL
    &COORD
  &END SUBSYS
&END FORCE_EVAL

3. MOTION section
&MOTION
  &MD
    ENSEMBLE NPT_I
    STEPS 500
    TIMESTEP 2.0
    TEMPERATURE 300.0
    &BAROSTAT
    &THERMOSTAT
  &END MD
&END MOTION

4. Control output, for example inserted in &MOTION section with
&PRINT
  &CELL
    &EACH
      MD 100
    &END EACH
  &END CELL
&END PRINT