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Valid Parameters

Following is a complete list of IMD parameters, together with a short description of their meaning, and indications when they are needed. Floating point numbers should be given in decimal notation. Vectors are given as a list of components, separated by spaces or tabs (all on one line).

# file names - required
coordname	# file name for atom coordinate input data
outfiles	# basename for output files - use a name different from
                # input file name, otherwise it will be overwritten
potfile		# filename for pair potential data

# file names - optional
reffile         # filename for reference configuration 
itrname         # file name for initial itr-file 
use_header      # shall a header be used 

# main control parameters - required (except startstep)
simulation      # number of next simulation phase, whose parameters follow
ensemble        # simulation ensemble (MD integrator) 
maxsteps	# step number at which simulation phase ends
maxwalltime     # maximum allowed walltime in seconds; if exceeded (and > 0),
                # IMD writes a checkpoint and stops
watch_int	# if > 0, check every watch_int steps for the existence
                # of an empty file "write". If found, write a checkpoint
	        # and continue.
stop_int        # if > 0, check every stop_int steps for the existence
                # of a file "stop". If found, write a checkpoint and stop.
startstep       # starting step number (default 0)
timestep	# size of timestep (in MD units)
total_types     # TOTAL number of atom types (including virtual types)
                # total_types >= ntypes
ntypes		# number of real atom types (types vary in [0..ntypes-1])
masses          # masses for generated structures (default: 1.0)
types		# types for generated structures (default: 0 1) 
                #
seed            # seed for random number generator in maxwell
initsize        # initially allocated cells get space for initsize particles
incrsize        # memory in cells is incremented by incrsize particles
inbuf_size      # total input buffer size in MB for parallel input
outbuf_size     # output buffer size in MB 
cellsize        # minimal cell diameter 
restrictionvector # format: typenr 1 1 0 
                  # (i.e no movement in z-direction)

# control parameters for parallel simulation
cpu_dim		# CPU array dimension
parallel_input  # parallel input (1, default, recommended) or serial (0) input
parallel_output	# parallel output flag (0 == serial (default),
                # 1 == parallel, 2 == serial, but parallel picture writes)
msgbuf_size     # security factor of message buffer size 
dist_chunk_size # size of MPI reduction in mega-floats 
hyper_threads   # number of hyperthreads per CPU 

# simulation box - required
box_param       # box parameters for generated samples
box_unit        # scale of generated structures (default: 1.0)
box_x		# 'x' or first vector for box
box_y		# 'y' or second vector for box
box_z		# 'z' or third vector for box - only 3D
box_from_header # if 1, box is read from header of config file
pbc_dirs        # boundary condition type; vector with components 0 or 1 
                # 1 means pbc, 0 means free bc in that direction
                # default is pbc in all directions
                #
size_per_cpu    # box parameters are given per CPU 

# intervals for data writes - default is 0
checkpt_int	# number of steps between checkpoints
eng_int		# number of steps between energy data writes
pic_int		# number of steps between picture writes
flush_int       # interval for flushing .eng file 

# parameters for writef
force_all      # write all forces, or only those of atoms with virtual type 
force_int      # number of steps between force writes 

# type of data write (binary 1)
binary_output  # binary output flag 

# writing two-dimensional pictures
projection     # projection (0=orthogonal, 1=perspective) 
view_dir       # view direction 
view_pos       # view position 

# writing distributions - general parameters
dist_int	# number of steps between distribution writes
dist_dim        # dimension of distribution 
dist_ll         # lower left corner in user coords 
dist_ur         # upper right corner in user coords

# flags selecting the distributions: 
# 0=no (default), 1=binary, 2=ASCII with bin coords, 3=ASCII no bin coords)
dist_Epot_flag         # potential energy 
dist_Ekin_flag         # kinetic energy 
dist_presstens_flag    # pressure tensor (option stress, 
                       # all components in one file) 
dist_Ekin_long_flag    # longitudinal kinetic energy (shock wave simulation) 
dist_Ekin_trans_flag   # transversal kinetic energy (shock wave simulation) 
dist_Ekin_comp_flag    # transversal kinetic energy difference between
                       # transverse directions for anisotopic samples (shock
		       # wave simulation) 
dist_press_flag        # scalar pressure (requires option stress) 
dist_pressoff_flag     # off-diagonal entries of the pressure tensor (shock
                       # wave simulation) 
dist_shock_shear_flag  # shear stress (shock wave simulation)
dist_shear_aniso_flag  # shear stress difference between transverse directions
                       # for anisotopic samples (shock wave simulation)
dist_dens_flag         # local density (shock wave simulation)
dist_vxavg_flag        # local sample velocity

# temperature, pressure, and related stuff
# required if ensemble supports temperature or pressure control
# in other ensembles, starttemp might be needed to initialize the velocities
starttemp	     # Temperature at start of simulation phase. Also used to 
                     # initialize the velocities, if these are not given.
do_maxwell           # if 1, initialize velocities to Maxwell distribution
use_current_temp     # (without arguments) Instructs IMD to set the starting
                     # external temperature to the actual system temperature.
                     # In this case, the velocities MUST be given.
endtemp		     # Temperature at end of simulation phase.
                     # If different from starttemp, and ensemble can
		     # control the temperature, the temperature varies
                     # linearly during the simulation phase
tempintv	     # time interval for Anderson thermostat
pressure_start	     # external starting pressure/stress for NPT
use_current_pressure # (without arguments) Similar to use_current_temp.
                     # Instructs IMD to use the current system pressure
                     # as the starting external pressure.
pressure_end	     # external end pressure/stress for NPT
                     # if different from pressure_start, the pressure
		     # varies linearly during the simulation
eta                  # dynamic eta variable for NVT thermostat
                     # to continue a simulation properly, the old
		     # final value of eta should be used
tau_eta		     # time constant for thermostat
xi                   # dynamic xi variable for NPT ensemble
                     # scalar for NPT_iso, vector for NPT_axial
                     # to continue a simulation properly, the old
		     # final value of xi should be used
tau_xi		     # time constant for volume control in NPT simulation
inv_tau_eta	     # 1/tau_eta. Can be zero, which corresponds to NVE
isq_tau_eta	     # 1/SQR(tau_eta). Can be zero, which corresponds to NVE
inv_tau_xi	     # 1/tau_xi. Can be zero, which corresponds
                     # to NVT or NVE
isq_tau_xi	     # 1/SQR(tau_xi). Can be zero, which corresponds
                     # to NVT or NVE
cell_size_tol	     # relative tolerance for volume rescaling during 
                     # NPT simulation
tau_berendsen        # temperature interval 
delta_finnis         # viscous damping coefficient for FINNIS
zeta_0               # factor to be compatible with timestep in FINNIS
eta_rot              # eta variable of rotational motion for NVT or NPT
                     # thermostat  

# neighbor lists
nbl_margin           # margin by which cutoff radius is increased when
                     # using neighbor lists (option nbl) 
nbl_size             # default 1.1; increase slightly in case of
                     # neighbor table overflow

# Force Boundary Conditions (fbc)
extra_startforce     # start-/endforce for each virtual type
extra_endforce       # format: typenr force vector
extra_dforce         # force increment for each virtual type (for relaxation)
max_fbc_int          # maximum interval between fbc increments
                     #
fbc_ekin_threshold   # epsilon criterium to increment extra force
fbc_waitsteps        # max nr of steps between fbc increments


# parameters to write selected atoms (efilter)
ef_checkpt_int       # number of steps between output of selected atoms 
e_pot_lower          # vector with lower limits of potential energy
e_pot_upper          # vector with upper limits of potential energy, 
                     # only atoms (no virtual atoms) with pot. energy 
                     # within this range are printed
pic_ll		     # location (vector) of lower left corner
pic_ur		     # location of upper right corner,
                     # only atoms within this box are considered 
		     # for output

# parameters for glok
glok_ekin_threshold # set velocities to 0 if temperature above threshold (default 100)
min_nPxF         # minimum gloks before increasing the timestep 

# parameters for adaptglok
glok_decfac      # factor to decrease the timestep 
glok_fmaxcrit    # critical max. force component  
glok_incfac      # factor to increase the timestep 
glok_int         # only needed for restarting 
glok_maxtimestep # max timestep 
glok_minsteps    # minimum of steps before increasing the timestep 
glok_mixdec      #decrease factor to turn velocities more parallel to forces 
glok_mix         # factor to turn velocities more parallel to forces 

# parameters for fire
fire_decfac         # factor to decrease the timestep 
fire_ekin_threshold # threshold for ekin 
fire_fmaxcrit       # critical max. force component  
fire_incfac         # factor to increase the timestep 
fire_int            # only needed for restarting 
fire_maxtimestep    # max timestep 
fire_minsteps       # minimum of steps before increasing the timestep 
fire_mixdec         # decrease factor to turn velocities more parallel to forces 
fire_mix            # factor to turn velocities more parallel to forces 

# parameters for cg
cg_fr         # Fletcher-Reeves mode or not
cg_glimit     # limit in mnbrak 
cg_infolevel  # cg_infolevel controls verbosity 
cg_mode       # conjugate gradient mode - at present just the default one 
cg_reset_int  # interval for resetting cg 
cg_zeps       # in brent 

lindef_freq     # frequency for deformation 
linmin_dmax     # max. length of trial step in 1d minimum search 
linmin_dmin     # max. length of trial step in 1d minimum search 
linmin_maxsteps # max steps to find min in one direction 
linmin_tol      # tolerance to stop min search in one direction 

# parameters for  cg
acg_alpha    # starting alpha 
acg_decfac    # decrease alpha
acg_incfac    # increase alpha

# parameters for 2d pictures
ecut_kin	# kinetic energy interval for pictures (min/max)
ecut_pot	# potential energy interval for pictures (min/max)
pic_ll		# lower left corner of picture
pic_ur		# upper right corner of picture
pic_res		# number of pixels in x/y direction
pic_type	# type of picture: 0 (raw data), 1 (bins) 
nsmear          # radius (in multiples of bin size) over which energy
                # of atom is smeared out. Use with pic_tye=1. Default is 5.

# parameters for particular modules

# parameter for CNA
cna_start       # start time for CNA
cna_end         # end time for CNA
cna_int         # number of steps between CNA
cna_rcut        # cutoff distance for definition of nearest neighbours
cna_write       # pair types to be written out
cna_ll          # lower left corner for output
cna_ur          # upper right corner for output
                #
cna_crist       # determine crystallinity of atoms
cna_stat        # write statistics


# parameters for correlation functions and MSQD
correl_start	# start time for correlation
correl_end	# end time for correlation
correl_ts	# sampling time interval for correlation
msqd_ntypes     # write msqd for real types (default 1)
msqd_vtypes     # write msqd for virtual types (default 0)

# parameters for correlation functions only
correl_rmax	# dimension of histogram in r domain
correl_tmax	# dimension of histogram in t domain
correl_int	# repeat interval for correlation
GS_rcut         # cutoff radius for correlation data writes
correl_omode	# output mode for correlation data
                # 1 for gnuplot files with 1 empty line between blocks
                # 2 for gnuplot files with 2 empty lines between blocks
                # 3 for large gnuplot files (fully occupied matrix)
                #   with no empty lines
                # 4 for short files (refer to source for documentation)
                #   (writes only a short header followed by matrix elements)

# parameters for DISLOC
dem_int         # number of steps between DEM writes
dsp_int		# number of steps between DSP writes
min_dpot	# threshold for differential energy writes
min_dsp2        # threshold for displacement writes
reset_Epot_step # step at which to compute Epot_ref (if calc_Epot_ref==1)
calc_Epot_ref   # read (0) or compute (1) reference potential energy
Epot_diff       # whether to write the potential energy difference 
                # (1, default), or the potential energy (0)
update_ort_ref  # step number to compute ort_ref 

# parameters for ORDPAR
op_rcut         # cutoff radii for order parameter
op_weight       # weights for order parameter

# parameters for NNBR
nb_rcut         # cutoff radii for coordination numbers
nb_checkpt_int  # interval for coordination file writes
nb_cut_lower    # particle with fewer neighbors are written 
nb_cut_upper    # particle with more neighbors are written 

# parameters for AVPOS
avpos_start     # when to start writing average positions (default: 0)
avpos_end       # when to end   writing average positions (default: maxsteps)
avpos_int       # number of steps between AVP writes
avpos_res       # number of steps between coordinate addition

# parameters for EPITAX (simulation of vacuum deposition)
epitax_startstep # start time for vacuum deposition (default: 0)
epitax_maxsteps  # end time for vacuum deposition
epitax_type      # types of atoms to be created
epitax_mass      # mass of atoms to be created for each type
epitax_rate      # rate of creation of atoms for each type
epitax_temp      # temperature of atoms to be created for each type
epitax_height    # z (2d: y) coordinate of atom creation at start time
epitax_speed     # velocity of lifting the creation height
epitax_cutoff	 # minimum distance between atoms in particle beam
epitax_ctrl      # control parameter for switch of ensemble for
                 # deposited atoms

# parameters for FRAC
center           # center of stadium function: x y
stadium          # half axes of inner elipse: x y
stadium2         # half axes of outer elipse: x y, default box.x,y/2
expansionmode    # if 1 strain the sample in y direction
strainrate       # with this strainrate
gamma_bar        # damping coefficent
dampingmode      # O: viscous damping (default) 1: Nose-Hover
damptemp

# parameters for TTM ensemble

# materials parameters:
fd_k		 # electronic thermal conductivity
fd_c		 # electronic thermal capacity (note: unphysical,
                 # better use fd_gamma for a capacity proportional
                 # to the electronic temperature)
fd_gamma         # proportionality constant of electronic heat capacity
                 # c_e=fd_gamma*T_e 
fd_g		 # electron-phonon coupling constant

# numerical TTM parameters:
fd_n_timesteps   # how many FD timesteps to one MD timestep? Note:
		 # this must be set to fulfill a numerical
		 # stability criterion
fd_update_steps  # how often are FD cells updated by averaging over atoms?
                 # Default is 1 for updates after every MD time step.
fd_ext		 # How many MD cells per FE cell in x,y and z direction?
                 # (You probably need a test run to see how your sample is
                 # getting divided into MD cells first)
                 #
fd_one_d         # FD lattice one dimensional in x or y or z if this is given

# miscellaneous TTM parameters:
ttm_int		 # how many MD time steps between writeouts of TTM data?
		 # This writes out files with extension .ttm, containing
		 # indices, local electron/lattice temperatures, coupling
                 # variable, and velocity of the center of mass of every
                 # FD cell.
		 # Default is 0 for no writeouts.
init_t_el	 # Temperature the electronic subsystem gets initialized to.
                 # Default is 0.0 for a relaxed system (lattice temperature).
fix_t_el	 # Fix electron temperature at start value? Default is 0.

# parameters for LASER option
# general LASER options:

laser_dir        # direction of incidence of laser, only along one
                 # coordinate axis. ( Default: 1 0 0 for incidence along x )
		 # The offset of the sample along this axis must be specified
		 # by the laser_offset option.
laser_offset     # Distance of the irradiated surface from the origin
                 # along the laser_dir direction. Default is 0.
                 # Example: If the sample begins at x=40 Angstroms, use
                 # laser_offset 40
laser_mu         # absorption coefficient, or inverse absorption length
                 # for the exponential temperature gradient and the scaling
                 # laser heating.
                 # laser intensity will have fallen to 1/e after penetrating to
		 # a depth of 1/laser_mu.

# LASER options for instantaneous heating:

laser_delta_temp # if != 0, modifies the effect of the do_maxwell option
                 # to inscribe an exponential temperature profile along
                 # laser_dir into the sample, starting at the specified
		 # offset. This option specifies the maximum of the added
		 # temperature (at the surface).
		 # Don't forget to set
                 # do_maxwell 1 if you intend to use this.

# LASER options for heating by continuous rescaling:

laser_sigma_e    # Area density of pulse energy (fluence). Default is 0.
laser_sigma_t	 # Half duration of the laser pulse (sigma of the gaussian).
                 # Default is 0.5 IMD units.
laser_t_0   	 # Time of maximum intensity of pulse, from begin of the
                 # simulation. Default is 1.0 IMD units.
laser_t_1   	 # Time of maximum intensity of the second pulse, from beginning of the
                 # simulation. Default is 1.0 IMD units.
laser_sigma_e1   # Area density of pulse energy (fluence) of the second pulse. Default is 0.
laser_sigma_t1	 # Half duration of the second laser pulse (sigma of the gaussian).
                 # Default is 0.5 IMD units.
laser_rescale_mode # How to do the temperature rescaling. You probably don't
                 # have to worry about this, unless you want to play around
                 # with the source in imd_laser.c. The default is 1. If the
		 # TTM make option was given, it is automatically set to 4,
		 # to make it work with the Two-Temperature-Model code.
laser_atom_vol   # Volume per particle (inverse density).
		 # Needed to determine how much of the spacial energy density
                 # goes into every atom.
                 # Default is 16.6 Angstrom^3 (Al @ room temperature)

# LASERYZ options for heating by continuous rescaling with intensity profile:

laser_tem_mode	 # Intensity profile type (Laguerre or Hermite) followed by order and index of the polynomial.  
laser_sigma_w_y	 # Y-Position of the laser beam. 
laser_sigma_w_z	 # Z-Position of the laser beam.
laser_sigma_w0	 # Beam waist of the laser beam.

# PDECAY option for damping pressure waves, i.e. non reflecting boundaries at the back of samples.

xipdecay	 # Friction factor for force damping.
pdecay_mode	 # Damping modus 0,1,2 or 3. 
ramp_fraction	 # Size of the damping ramp (between 0 and 0.9).

# parameters for SM, computing charges with the
model of Streitz and Mintmire

sm_chi_0            # Initial value of the electronegativity
sm_Z                # Initial value of the effecitve core charge
sm_J_0              # Atomic hardness or self-Coulomb repulsion
na_pot_file         # Nuclear attraction potential, tabulated in r**2
cr_pot_file         # Coulomb repulsive potential, tabulated in r**2
erfc_file           # Tabulated function erfc/r, tabulated in r**2 (only mandatory if no neighbor lists are used)
sm_fixed_charges    # If 1, keep charges fixed
charge_update_steps # Number of steps between charge updates


# parameters for FEFL, computing free energy with
    the Frenkel-Ladd method
spring_rate      # strength of harmonic springs
lambda           # parameter for switching between original interaction
                 # (lambda=0) and Einstein crystal (lambda=1)

# additional parameters for FTG
delta_ftg        # ???
gamma_damp       # ???
gamma_ftg        # actual Damping factor for each slice
gamma_min        # minimal damping prefactor gamma_bar
Tleft            # damping mode for stadium geometry
Tright           # damping mode for stadium geometry
nslices          # number of slices
nslices_Left     # number of slices with Tleft
nslices_Right    # number of slices with Right

# parameters for SLLOD (with periodic boundary conditions)
shear_rate      # yz-, zx-, and xy-component of the deformation rate tensor
shear_rate2     # zy-, xz-, and yx-component of the deformation rate tensor

# parameters for homdef
lindef_interval # number of steps between linear deformation
lindef_size     # size of linear deformation
lindef_x        # first row vector of the deformation matrix
lindef_y        # second row vector of the deformation matrix
lindef_z        # third row vector of the deformation matrix (only 3d)
bulk_module     # bulk module (used for pressure relaxation)
shear_module    # shear module (used for pressure relaxation)
relax_rate      # pressure relaxation rate
relax_dirs      # box lengths which should be relaxed 
relax_mode      # pressure relaxation mode 

# parameters for relaxations
ekin_threshold	     # threshold for kinetic energy
fnorm_threshold	     # threshold for fnorm
f_max_threshold      # threshold for maximum force component 
                     # (not yet implemented)
delta_epot_threshold # threshold for potential energy change
nfc                  # nfc counter, for restart 
sscount              # snapshot counter, for restarting 
max_sscount          # max nr. of minimizations in quasistat sims 

# parameters for deform
deform_shift    # type and shift vector, by which atoms of that type
                # are shifted in each deform step (default is no shift)
deform_size     # additional scale factor of all shifts (default 1.0)
max_deform_int  # deform if number of steps since last deformation is
                # max_deform_int (default 0 - no deformation)
                
deform_base     # deform base for virtual types
deform_shear    # deform shear for virtual types

# parameters for rigid
rigid           # types and restrictions for definition of superatoms

# parameters for shock
shock_strip       # shock strip width (in x dir.)
shock_speed       # shock speed (in x dir.)
shock_mode        # 1 left part is slammed into right part
                  # 2 both parts are slammed into oneanother
                  # 3 sample against fixed wall
                  # 4 both parts are slammed into oneanother
shock_incr        # for shock mode 3: linear acceleration of the piston
shock_speed_left  # for shock mode 4: speed of the left mirror
shock_speed_right # for shock mode 4: speed of the right mirror

# parameters for STRESS_TENS
press_int        # interval for pressure tensor writes
presstens_ext    # components of external pressure tensor (for relaxation)

# parameters for TRANSPORT
dTemp_start     # temperature at one side
dTemp_end       # temperature at the other side
tran_nlayers    # number of layers for local temperature
tran_interval   # interval for temperature distribution writes

# parameters for SOCK (socket communication)
loop            # 0 or 1; if 1, simulation is looping, which enables restart
socket_int      # interval (in steps) between socket status checks
                # if 0, socket communication is disabled
socket_mode     # socket mode of IMD: server or client
display_host    # name visualization host - required in client mode
server_port     # port number on server side - always required
client_port     # port number on client side (in client mode, optional)
use_socket_window

# parameters for analytic pair potentials 
r_cut           # potential cutoff radii
r_begin		# potential start radii
pot_res		# numbers of tabulated potential values

# parameters for Lennard-Jones potential
lj_epsilon      # depth of minimum
lj_sigma        # radius at minimum

# parameters for Lennard-Jones-Gauss potential
ljg_eps         # strength of Gaussian
ljg_r0          # position of Gaussian
ljg_sig         # width of Gaussian

## parameters for Morse potential
morse_epsilon   # depth of minimum
morse_sigma
morse_alpha

# parameters for  Morse-stretch potential
ms_D      
ms_gamma
ms_harm_c 
ms_r0
ms_rmin

# parameters for Buckingham potential
buck_a
buck_c
buck_sigma

# parameters for harmonic potential (shell model)
spring_const    # spring constants for atoms of different type

# parameters for EAM (Embedded Atom Method potentials)
core_potential_file   # Core-core Pair Potential, tabulated in r**2 
embedding_energy_file # Embedding Energy Function, tabulated in rho
atomic_e-density_file # Electron Density, tabulated in r**2

# parameters for ADP (angular dependent potentials)
adp_upotfile      # ADP dipole distortion potential
adp_wpotfile      # ADP quadrupole distortion potential

# parameters for EEAM (Extended Embedded Atom Method potentials)
eeam_energy_file # tabulated energy modification term(p_h)

# parameters for MEAM (Modified Embedded Atom Method potentials)
el_density_file # tabulated electron density 
meam_a
meam_beta0
meam_beta1
meam_beta2
meam_beta3
meam_cmax
meam_cmin
meam_deltar
meam_e
meam_f0
meam_r0
meam_rcut
meam_rho0
meam_t1
meam_t2
meam_t3
meam_t_average

# parameters for KEATING (Keating potential)
neigh_len       # maxmimum number of neighbors (for memory allocs)
keating_alpha   # parameters for the Keating potential
keating_beta    #   for all (i=0 ... (ntypes-1))
keating_d
keating_r_cut

# parameters for TTBP (2 and 3 body potential)
neigh_len       # maxmimum number of neighbors (for memory allocs)
ttbp_constant   # force constants (for all i=0 ... (ntypes-1))
ttbp_sp         # hybridization type (for all i=0 ... (ntypes-1))
ttbp_potfile    # potential file for cutoff function

# parameters for STIWEB (Stillinger-Weber potential)
neigh_len       # maxmimum number of neighbors (for memory allocs)
stiweb_a        # parameters for the Stillinger-Weber potential
stiweb_b        # for all (i=0 ... (ntypes-1))
stiweb_p
stiweb_q
stiweb_a1
stiweb_de
stiweb_a2
stiweb_ga
stiweb_la

# parameters for TERSOFF (Tersoff potential)
neigh_len       # maxmimum number of neighbors (for memory allocs)
ters_a          # parameters for the Tersoff potential
ters_b          #   for all (i=0 ... (ntypes-1))
ters_la
ters_mu
ters_ga
ters_n
ters_c
ters_d
ters_h
ters_r_cut
ters_r0
ters_chi
ters_om

# parameters for TERSOFFMOD (modified Tersoff potential)
neigh_len       # maxmimum number of neighbors (for memory allocs)
ters_a          # parameters for the Tersoff potential
ters_b          #   for all (i=0 ... (ntypes-1))
ters_la
ters_mu
ters_eta
ters_delta
ters_alpha
ters_beta
ters_c1
ters_c2
ters_c3
ters_c4
ters_c5
ters_h
ters_r_cut
ters_r0

# parameters for EWALD (Coulomb potentials with Ewald sum)
charge          # atomic charges (for all i=0 ...  (ntypes-1))
ew_kappa        # parameter kappa
ew_nmax         # determines number of image simulation boxes
ew_kcut         # k-space cutoff
ew_rcut         # real space cutoff, if ew_nmax < 0
ew_test         # flag for testing purposes

# parameters for dipole (dipolar interactions)
dp_begin        # Minimal distance for dipole potential table
dp_res          # Number of sampling points in dipole interaction table
dp_alpha        # Polarizability (ntypes values)
dp_b            # Short range interaction parameter (ntypepairs values)
dp_c            # Short range interaction parameter (ntypepairs values)
dp_fix          # 0: always converge dipoles, 1: converge once, then keep
		#				  fixed, 2: keep fixed 
dp_mix          # Mixing parameter: new dipoles contain this fraction from
		#				  previous step.
dp_tol          # Dipoles are converged, if rms change of dipoles is < dp_tol

# parameters for UNIAX 
# (Gay-Berne potential for uniaxial molecules)
uniax_inert     # moment of inertia perpendicular to molecule axis
uniax_sig       # three molecule half-axis (first two equal)
uniax_eps       # three potential depths (first two equal)
uniax_r_cut     # cutoff radius for Gay-Berne potential 
                # (4.0 for original version)
tau_eta_rot	# time constant for thermostat of rotational motion
inv_tau_eta_rot	# 1/tau_eta_rot
isq_tau_eta_rot	# 1/SQR(tau_eta_rot)

# parameters for KIM
kim_model_name 	# KIM identifier of the model
kim_el_names 	# list of element names as they appear in the config file

# parameters for ATDIST
atdist_dim      # dimension of atoms distribution array
atdist_int      # interval between atoms distribution updates
atdist_start    # step when recording atoms distribution is started
atdist_end      # step when recording atoms distribution is stopped
atdist_ll       # lower left  corner of atoms distribution
atdist_ur       # upper right corner of atoms distribution
atdist_per_ll   # lower left of periodic extension
atdist_per_ur   # upper right of periodic extension
atdist_phi      # rotation angle around z-axis
atdist_pos_int  # interval between atom position writes

# parameters for  DIFFPAT
diffpat_dim     # dimension of atoms distribution array
diffpat_int     # interval between diffraction pattern updates
diffpat_start   # step when diffraction pattern recording is started
diffpat_end     # step when diffraction pattern recording is stopped
diffpat_ur      # upper right corner of atoms distribution
diffpat_ll      # lower left  corner of atoms distribution
diffpat_weight  # scattering strength of different atom types

# parameters for option nmoldyn
nmoldyn_int     # interval for nMoldyn trajectory writes
nmoldyn_veloc   # include velocities in trajectory? (0/1)

# parameters in debug option
force_celldim_divisor # force the cell dimensions of x-, y- and z-direction to be divisible by these integer numbers (may be useful to compare serial and parallel computation results)

# other parameters for debugging
debug_potential    # write out interpolated potential 
debug_pot_res      # resolution of test interpolation 

# parameters for  External Potential
ep_a        # strength of external potential 
ep_dir      # direction of external potential 
ep_key      # potential key : which potential type to use
ep_max_int  # maximal wait steps during relaxation 
ep_n        # number of external potentials 
ep_nind     # number of indentors (remaining extpots are walls) 
ep_pos      # position of external potential 
ep_rcut     # cutoff radius of external potential 
ep_vel      # velocity of external potential 

# parameters for  Nudge Elastic Band
neb_nrep    # number of NEB replicas 
neb_k       # spring constant for NEB
neb_vark_start # time step from which on variable ks are used
neb_kmax    # max. spring constant
neb_kmin    # min. spring constant
neb_cineb_start # time step from which on climbing images are used
neb_climbing_image # assumed image at barrier
neb_eng_int # interval of NEB energy writes 

# parameters for  Cell Processor
cbe_pot_max        # maximum value in potential table 
cbe_pot_steps      # number of tabulation steps in potential table 
num_spus           # number of SPUs to be used 
num_bufs           # Number of argument buffers per SPU 

# parameters for  vector cpus 
atoms_per_cpu      # maximal number of atoms per CPU 

# parameters for  DSF
dsf_int      # interval for dsf updates 
dsf_k        # k-point series 
dsf_nk       # number of k-point series 
dsf_weight   # weights for dsf (usually coherent scattering length) 

# parameters for  RNEMD
exch_interval      # interval for particle exchange 

# parameters for  ZAPP
zapp_threshold

# parameters for  CLONE
nclones      # number of clones to deal with

# parameter for ADA
ada_write_int    # number of steps between ADA
ada_nbr_rcut     # cutoff distance for definition of nearest neighbours
ada_crystal_structure  # classification schemes for different crystals (fcc, bcc, ackland) 
ada_latticeConst # lattice constant of the crystal, if given ada_nbr_rcut is not required

# parameter for NYE
nye_rotationAxis_x  #  crystal direction along the x axis e.g. 2 -1 -1
nye_rotationAxis_y  #  crystal direction along the y axis e.g. 0  1 -1
nye_rotationAxis_z  #  crystal direction along the z axis e.g. 1  1  1