IMD |
Valid ParametersFollowing 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
# parameters for viscous damping and the Langevin thermostat
viscous_friction # viscous friction coefficient (default: 0), ignored if values are specified in the configuration file per atom using the column viscous_fric
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