test_input.inp

!------------------ required options ---------------------------------------
fconfig       '32_CP2K.xyz'  ! input filename - either a centroid .xyz or a full bead configuration
Nbeads         1             ! Number of beads 
fsave         'test'         ! run name - this will be appended to all the output files
eq_timesteps   100          ! number of steps to equilibrate		 
run_timesteps  1000      ! number of steps to run 
delt       .5 		! timestep in fs
pot_model  3 		! Model: 2 ttm21f 3 ttm3f 4 qspcfw 5 spcf 6 SIESTA

!------------------- output options -----------------------------------------
coord_out    .t.     ! centroid coordinates output 
dip_out      .f.     ! all dipoles output 
TD_out       .f.     ! total dipole ouput 
BOXSIZEOUT     .f.   ! box size running average output 
TP_out         .f.   ! Temp/Press (.t.  to file, .f.  to terminal)
HISTOUT        .f.   ! output OH histograms to seperate file 
CALCGEOMETRY   .f.   ! 
CALCDIFFUSION  .f.   ! computes diffusion constant of oxygen atoms, prints out 
CALCDOS        .f.   ! stores hydrogen velocities and prints out density of states spectrum at end 
td_freq        1     ! Total dipole output frequency 
tp_freq      100     ! Temp/Press output frequency
t_freq       100     ! output frequency for everything else
hist_out_freq  1000  

 
!------------------ thermostat options --------------------------------------
temp  300           ! Temperature (Kelvin) 
GENVEL  .t.	        ! generate velocities 
THERMOSTAT  .t.     ! Global Nose-Hoover thermostat? 
tau  .5             !  tau for global thermostat (ps)








!------------------ PIMD/siesta options ------------------------------------
setNMfreq  0        ! frequency (inverse cm) to scale normal modes to (0 for none/RPMD)
PIMD_type  'full'   ! type of PIMD run (full", "contracted", "monomerPIMD") 
siesta_name 'siesta' !name of siesta executable 
sys_label   '128h2o' !SIESTA label of .fdf file
num_SIESTA_nodes  1  !  # SIESTA processors