## 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 |