ParaDiS: Dislocation Simulations

Domain and cell setup

Name	Type	Default Value	Description
maxSideX	double	0.0	Specifies the upper boundary coordinate value in the X dimension for the entire simulation space. Must match value in the nodal data file.
maxSideY	double	0.0	Specifies the upper boundary coordinate value in the Y dimension for the entire simulation space. Must match value in the nodal data file.
maxSideZ	double	0.0	Specifies the upper boundary coordinate value in the Z dimension for the entire simulation space. Must match value in the nodal data file.
minSideX	double	0	Specifies the lower boundary coordinate value in the X dimension for the entire simulation space. Must match corresponding value in the nodal data file.
minSideY	double	0	Specifies the lower boundary coordinate value in the Y dimension for the entire simulation space. Must match corresponding value in the nodal data file.
minSideZ	double	0	Specifies the lower boundary coordinate value in the Z dimension for the entire simulation space. Must match corresponding value in the nodal data file.
numXcells	int	3	Defines the number of cells in the X dimension of the problem space. Interactions between dislocations not in the same cell or neighboring cells will not be accounted for individually. Instead, the dislocations are lumped into groups whose collective contribution to the long range interaction is represented by the multipole expansion. Cannot be less than 3.
numXdoms	int	1	The number of computational domains (CPUs) in X-direction. The total number of domains (CPUs) is `numXdoms * numYdoms * numZdoms`. For serial (single CPU) simulations, use `numXdoms = numYdoms = numZdoms = 1.`
numYcells	int	3	Defines the number of cells in the Y dimension of the problem space. Cannot be less than 3. See `numXcells`.
numYdoms	int	1	The number of computational domains (CPUs) in Y-direction. See `numXdoms`.
numZcells	int	3	Defines the number of cells in the Z dimension of the problem space. Cannot be less than 3. See `numXcells`.
numZdoms	int	1	The number of computational domains (CPUs) in Z-direction. See `numXdoms`.
xBoundMax	double	0.0	If periodic boundaries are not enabled, defines the upper limit on coordinates in the X dimension of any dislocation node in the current domain (CPU). Must be <= `maxSideX`.
xBoundMin	double	0	If periodic boundaries are not enabled, defines the lower limit on coordinates in the X dimension of any dislocation node in the current domain (CPU). Must be <= `minSideX`.
yBoundMax	double	0	If periodic boundaries are not enabled, defines the upper limit on coordinates in the Y dimension of any dislocation node. Must be <= `maxSideY`.
yBoundMin	double	0	If periodic boundaries are not enabled, defines the lower limit on coordinates in the Y dimension of any dislocation node. Must be >= `minSideY`.
yBoundType	int	0	Defines the type of problem space boundaries in the Y dimension. Valid values are 0, 1 and 2 respectively for periodic, free surface, and reflecting.
zBoundMax	double	0	If periodic boundaries are not enabled, defines the upper limit on coordinates in the Z dimension of any dislocation node. Must be <= `maxSideZ`.
zBoundMin	double	0	If periodic boundaries are not enabled, defines the lower limit on coordinates in the Z dimension of any dislocation node. Must be >= `minSideZ`.
zBoundType	int	0	Defines the type of problem space boundaries in the Z dimension. Valid values are 0, 1 and 2 respectively for periodic, free surface, and reflecting.

Timestep controls

Name	Type	Default Value	Description
cycleStart	int	0	Starting cycle number for the simulation.
deltaTT	double	0.0	This is not an input parameter. It records the duration of the previous timestep.
dtDecrementFact	double	0.5	This is a factor that is multiplied by `deltaTT` when each cycle try to reduce time step. Must be between 0.0 and 1.0. Currently only used with the `trapezoid` integrator (see `deltaTT` and `timestepIntegrator`).
dtExponent	double	????	????
dtIncrementFact	double	1.0	This is a factor that is multiplied by `deltaTT` when each cycle try to increase time step. Must be >= 1.0.
dtVariableAdjustment	int	0	Toggles ability to vary the increment by which the timestep is adjusted when the current timestep is determined to be too small. This will permit the timestep to be adjusted to a value between 1.0 and `dtIncrementFact * deltaTT`. A value of zero disables variable adjustments, all other values enable this capability.
maxDT	double	1.0e-7 (s)	The maximum allowed time step in the unit of s.
maxstep	int	100	The maximum number of cycles of ParaDiS simulation. You can set `maxstep = 0` if you only want to visualize the structure. In this case, you may also want to specify `sleepseconds = 100` in `win.script`.
nextDT	double	maxDT	Specifies the trial timestep for the next cycle. The timestep integrator will adjust this value dynamically.
rTol	double	0.25 * rc	Maximum error in nodal positions (in units of b specified by `burgMag`) tolerated in the time integration.Currently only used for the `trapezoid` integrator. If the difference between the predictor and the corrector of integrator becomes more than `rtol`, the integrator automatically reduces the time step. Also see `dtDecrementFact`, `dtIncrementFact`, and `dtVariableAdjustment`. Note: This default value is usually not good. Do not use the default value in your simulation.
timeNow	double	0.0	The current simulation (physical) time (in seconds).
timeStart	double	0.0	The initial simulation (physical) time in seconds (the time-scale of dislocation physics).
timestepIntegrator	string	trapezoid	Selects a time step integration method. The recommended selection is `trapezoid` (default). Any other specification will invoke the explicit Euler forward integrator, which does not perform very well.

Discretization controls

Name	Type	Default Value	Description
maxSeg	double	(no default value)	The maximum allowed length of segment. Sets the maximum permitted length (in units of b specified by `burgMag`) of a dislocation segment. Primarily used for determining when segments are to be rediscretized during remesh operations. This value must be less than one-half the size of a cell. No default value, must be specified in the control file. If the length of segment increases over `maxSeg`, a new node is inserted on the segment (split). (Also see `minSeg`.)
minSeg	double	sqrt(remeshAreaMin(4/sqrt(3))) where remeshAreaMin = 2rTol*maxSeg	The minimum allowed length of a segment (in units of b specified by `burgMag`) of a dislocation segment. Primarily used for determining when nodes are to be removed during remesh operations. If the length of segment decreases below `minSeg`, (and if both two end nodes have only two neighbors) the two end nodes of the segment merge together into one node.
rmax	double	0.5 * minSeg	The maximum nodal displacement (in units of b specified by `burgMag`) in a single time step. Used when `euler_forward` time integrator is used. Not used if `trapezpoid` time integrator is used.

Fast Multipole controls

Name	Type	Default Value	Description
fmCorrectionTbl	string	(empty string)	Name of the image correction table used by the Fast Multipole Method (FMM). This correction table must correspond to the specified `fmMPOrder`, `fmTaylorOrder` and `shearModulus`(??) control parameters. See the `ctablegen` utility for information on creating these tables. This value is ignored if `fmEnabled == 0`.
fmEnabled	int	0	Toggle controlling use of a Fast Multipole Method (FMM) for computing force contributions from remote dislocation segments. `fmEnabled` is set as zero to disable the use of FMM. Any other value enables it.
fmMPOrder	int	2	The expansion order of the fast multipole method. For example, if `fmMPOrder == 2`, dislocation distributions in an FMM cell are represented by monopole, dipole, and quadrupole contributions. If `fmMPOrder == 3`, octapole contribution is included (???? need to verify). This value is ignored if `fmEnabled` is zero.
fmTaylorOrder	int	4	The expansion order of Talor series in the fast multipole method. When the elastic interactions are calculated using the fast multipole method, the elastic field generated by dislocations will be approximated by Taylor series. `fmTalorOrder` is the number of terms of Taylor series. This is ignored if `fmEnabled == 0`.

Loading conditions

Name	Type	Default Value	Description
appliedStress	double[6]	(0.0, 0.0, 0.0, 0.0, 0.0, 0.0)	The external applied stress in the form of (σ_xx,σ_yy,σ_zz,σ_yz,σ_xz,σ_xy) in units of Pa. It is assumed to be uniform throughout the simulation box. Active only when `loadType = 0` (constant applied stress loading condition).
edotdir	double[3]	[1.0 0.0 0.0]	Uniaxial loading direction accompanying `eRate` (also see `eRate`).
eRate	double	1.0 (s<sup>-1</sup>)	The uniaxial strain rate in the unit of s^-1. Active only when `loadType == 1`.
indxErate	int	1	???? When `loadType == 1` (uniaxial loading), `indxErate` specifies the loading axis, such as 1 = x-axis, 2 = y-axis, and 3 = z-axis. However, now its use is ambiguous because we already have `edotdir` which has the same function.
loadType	int	0	Defines the type of load on the system. Valid types are: 0: Creep (constant external stress) 1: Constant strain rate 2: Displacement-controlled 3: Load-controlled, load vs. time curve 4: Total strain controlled cyclic load

Material properties

Name	Type	Default Value	Description
burgMag	double	2.725e-10 (m)	The magnitude of (the fundamental) Burgers vector b in units of meters. This value is the unit of length for all length variables in ParaDiS simulation, such as nodal positions and Burgers vectors.
c1111	double	46.0e10 (Pa) (for molybdenum)	Cubic elastic constant which is used in (which?) mobility function.
c1122	double	????	Cubic elastic constant which is used in (which?) mobility function.
c2323	double	????	Cubic elastic constant which is used in (which) mobility function.
CheckScrew	double	0.95	Provides a criterion for the numerical determination of screw segment. For example, in mobility law `BCC_pencil`, there is a glide constraint for a non-screw dislocation. Thus, we need to check whether a dislocation is screw or non-screw. If `cos(θ) > CheckScrew`, where `θ` is the angle between Burgers vector and dislocation line sense, that dislocation is regarded as a screw dislocation.
Ecore	double	shearmodulus / (4PI) log (rc/0.1)	Core energy per unit length of dislocation. Produces self-force on dislocations.
MobClimb	double	1.0e-4 (Pa/s)	Edge dislocation Climb mobility (in unit of Pa/s) used in `Mobility_BCC_0`.
MobEdge	double	10.0 (Pa/s)	Edge dislocation glide mobility (in unit of Pa/s) used in `Mobility_BCC_0`.
mobilityLaw	string	BCC_0	In ParaDiS, the motion of dislocations is expressed by the motion of nodes. Thus, the computation of nodal velocities is important part of dislocation dynamics simulation. How a dislocation moves is largely controlled by the atomistic structures and energetics of the dislocation core, which can vary significantly from one dislocation (or material) to another. Thus, the dislocation mobility is material specific. For example, both screw and non-screw dislocations in FCC metals prefer to move on (111) planes. Cross slip of screw dislocations is rare. On the other hand, screw dislocations in BCC metals can change their slip planes quite easily. `mobilityLaw` describes the algorithm to compute nodal velocities given nodal forces that reflects this physics. Cross slip is part of the physics to be described by `mobilityLaw`.
MobScrew	double	10.0 (Pa/s)	Mobility of screw dislocations (in units of Pa/s) used in `MobilityLaw_BCC_0`.
pois	double	0.309 (for molybdenum)	The Poisson's ratio of the material.
rc	double	(no default value)	Core cut-off radius for dislocations in linear elasticity theory. Elastic energy obtained from linear elastic theory has a singularity near the core of dislocation. By using somea non-zero cut-off radius ( r_c ), the singularity is removed. For more details see Cai et al. A nonsingular continuum theory of dislocations, J. Mech. Phys. Solids. 54 (2006) 561-587. No default value; must be specified in input file.
shearModulus	double	1.3e11 (Pa) (for Molybdenum)	The shear modulus of materials in units of Pa.
YoungsModulus	double	200e9 (Pa) (for Molybdenum)	Young's modulus (in units of Pa) of material. Not used. ????

Output file controls

Name	Type	Default Value	Description
armfile	int	0	If `armfile = 1`, ParaDiS saves armfile, in which every line contains the information of a dislocation segment. A value of 0 disables the output.
armfilecounter	int	0	The number of the previous arm data file.
armfiledt	double	-1.0	Specifies the period at which arm data files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `armfilefreq` value. A value <= zero indicates dump frequency will not be determined by delta times. In this case, saving armfile could be specified by `armfilefreq` (see `armfilefreq`).
armfilefreq	int	100	Set the frequency (in cycles) at which arm data files will be dumped. If `armfiledt` > 0.0 this parameter will have no effect. If `armfile` == 1 and `armfiledt` < 0.0, this parameter is active. If `armfile` == 0, this parameter is ignored.
binfile	string	(empty string)	Indicates the name of a binary restart file which contains the nodal data (also see `binrestart`).
binrestart	int	0	Toggles between binary and ascii restart file formats. A value of zero forces creation of ascii restart files (e.g. `.cn` and `.data` files), any other value enables creation of binary (HDF5) restart files. Note: support for binary restart files needs more work... Use at your own risk (also see `binfile`).
dirname	string	(no default value)	Name of the directory where output files will be saved. Output files include `.data` files (nodal position) and `.cn` files (simulation control parameters). This variable always need to be specified.
fluxcounter	int	0	Sequence number of the previous flux data file.
fluxdt	double	-1.0	Specifies the period at which flux data files will be written. A positive value is interpreted as a time increment and will take precedence over any frequency specified by the `fluxfilefreq` value. A value <= zero indicates dump frequency will not be determined by delta times. In this case, saving `fluxfile` could be specified by `fluxfilefreq` (see `fluxfilefreq`.).
fluxfile	int	0	Toggle enabling/disabling creation of output files containing information (density, flux, etc) for each slip system. A value of 0 disables the output, any other value enables it.
fluxfreq	int	100	Sets the frequency (in cycles) at which flux files will be dumped. If `fluxfiledt > 0` this parameter will have no effect. If `fluxfile == 1` and `fluxfiledt < 0`, this parameter is active. If `fluxfile == 0`, this parameter is ignored.
fluxtime	double	0.0	Specifies the simulation time at which the flux data was most recently dumped. If `fluxfiledt <= 0`, or `fluxfile == 0`, this value will be ignored.
gnuplot	int	0	Toggle enabling/disabling creation of plot files formatted for use with gnuplot. A value of 0 disables the output, any other value enables it. Gnuplot is the plotting program for linux (http://www.gnuplot.info).
gnuplotcounter	int	0	Sequence number of the previous gnuplot file.
gnuplotdt	double	-1.0	Specifies the period at which gnuplot files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `gnuplotfreq` value. A value <= zero indicates dump frequency will not be determined by delta times. In this case, saving `gnuplot` could be specified by `gnuplotfreq` (see `gnuplotfreq`).
gnuplotfreq	int	100	Set the frequency (in cycles) at which gnuplot files will be dumped. If `gnuplotdt > 0.0` this parameter will have no effect. If `gnuplot == 1` and `gnuplotdt < 0.0`, this parameter is active. If `gnuplot == 0`, this parameter is ignored.
gnuplottime	double	0.0	Specifies the simulation time at which the gnuplot data was most recently dumped. If `gnuplotdt <= 0`, or `gnuplot == 0`, this value will be ignored.
polefigdt	double	-1.0	Specifies the period at which pole figure files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `polefigfreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, saving `polefigfile` could be specified by `polefigfreq` (see `polefigfreq`).
polefigfile	int	0	Toggle enabling/disabling creation of <111> type burgers vector pole figures. A value of 0 disables the output, any other value enables it.
polefigfreq	int	100	Set the frequency (in cycles) at which pole figure files will be dumped. If `polefigdt > 0.0` this parameter will have no effect. If `polefigfile == 1` and `polefigdt < 0.0`, this parameter is active. If `polefigfile == 0`, this parameter is ignored.
polefigtime	double	0.0	Specifies the simulation time at which the pole figure data was most recently dumped. If `polefigdt <= 0`, or `polefigfile == 0`, this value will be ignored.
polefilecounter	int	0	Sequence number of the previous pole figure file.
povray	int	0	Toggle enabling/disabling creation of povray format data files with nodal data and domain boundaries. A value of 0 disables the output, any other value enables it. Povray is a 3-D ray-tracing visualization program that works for both Unix and Windows (http://www.povray.org).
povraycounter	int	0	Sequence number of the previous povray file.
povraydt	double	-1.0	Specifies the period at which povray files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `povrayfreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, saving `povray` files could be specified by `povrayfreq` (see `povrayfreq`).
povrayfreq	int	100	Set the frequency (in cycles) at which povray files will be dumped. If `povraydt > 0.0` this parameter will have no effect. If `povray == 1` and `povraydt < 0.0`, this parameter is active. If `povray == 0`, this parameter is ignored.
povraytime	double	0.0	Specifies the simulation time at which the povray data was most recently dumped. If `povraydt <= 0.0`, or `povray == 0`, this value will be ignored.
psfile	int	0	Toggle enabling/disabling creation of postscript format data files with nodal data and domain boundaries. A value of 0 disables the output, any other value enables it.
psfiledt	double	-1.0	Specifies the simulation delta time that will control the frequency at which ps files will be dumped. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `psfilefreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, saving `psfile` could be specified by `psfilefreq` (see `psfilefreq`).
psfilefreq	int	100	Set the frequency (in cycles) at which ps files will be dumped. If `psfiledt > 0.0` this parameter will have no effect. If `psfile == 1` and `psfiledt < 0.0`, this parameter is active. If `psfile == 0`, this parameter is ignored.
psfiletime	double	0.	Specifies the simulation time at which the ps file was most recently dumped. If `psfiledt <= 0`, or `psfile == 0`, this value will be ignored.
savecn	int	0	Toggle enabling/disabling writing of restart files at the assigned directory `dirname`. A value of 0 disables the capability, any other value enables it.
savecncounter	int	0	Sequence number of the previous restart file.
savecndt	double	-1.0	Specifies the period at which restart (`.cn` and `.data`) files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `savecnfreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, restart files could be specified by `savecnfreq (see savecnfreq).`
savecnfreq	int	100	Set the frequency (in cycles) at which restart files will be dumped. If `savecndt > 0.0` this parameter will have no effect. If `savecn == 1` and `savecndt < 0.0`, this parameter is active. If `savecn == 0, this parameter is ignored.`
savecntime	double	0.0	Specifies the simulation time at which the restart file was most recently dumped. If `savecndt <= 0`, or `savecn == 0`, this value will be ignored.
saveprop	int	0	Toggle enabling/diabling writing of various properties files. A value of 0 disables the capability, any other value enables it.
savepropdetail	int	100	Specifies the level of properties detail written out. Nearly obsolete. Should be set to same value as saveprop. See `WriteProp.c` for details on what data is generated.
savepropdt	double	-1.0	Specifies the period at which property files will be written. A positive value is interpreted as a delta time at which property files will be dumped. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `savepropfreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, saving `saveprop` could be specified by `savepropfreq` (see `savepropfreq`).
savepropfreq	int	100	Sets the frequency (in cycles) at which property files will be dumped. If `savepropdt > 0.0` this parameter will have no effect. If `saveprop == 1` and `savepropdt < 0.0`, this parameter is active. If `saveprop == 0`, this parameter is ignored.
saveproptime	double	0.0	Specifies the simulation time at which the property file was most recently dumped. If `savepropdt <= 0`, or `saveprop == 0`, this value will be ignored.
savetimers	int	0	Toggle enabling/disabling creation of timing data files. A value of 0 disables the capability, any other value enables it. (If enabled, the option `SYNC_TIMERS` should be enabled in `makefile.setup`.
savetimerscounter	int	0	Sequences number of the previous savetimers file.
savetimersdt	double	-1.0	Specifies the period at which `timers` files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `savetimersfreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, saving `timer` files could be specified by `savetimersfreq` (see `savetimersfreq`).
savetimersfreq	int	100	The frequency of saving time information. For example, if `savetimersfreq = 5`, ParaDis saves the time information for every 5 time steps.Notice that the physical time for each time step is different in ParaDiS simulations. If `savetimersdt > 0.0`, this parameter will have no effect. If `savetimers == 1` and `savetimersdt < 0.0`, this parameter is active. If `savetimers == 0`, this parameter is ignored.
savetimerstime	double	0.	Specifies the simulation time at which `savetimers` was most recently dumped. If `savetimersdt <= 0.0`, or `savetimers == 0`, this value will be ignored.
skipIO	int	0	Toggle for disabling generation of all output types other than timing files.
tecplot	int	0	Toggle enabling/disabling creation of output files formatted for use with tecplot. A value of 0 disables the output, any other value enables it. Tecplot is a 3-D visualization program http://www.tecplot.com.
tecplotcounter	int	0	Sequence number of the previous tecplot file.
tecplotdt	double	-1.0	Specifies the period at which tecplot files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `tecplotfreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, saving Tecplot files could be specified by `tecplotfreq` (see `tecplotfreq`).
tecplotfreq	int	100	Set the frequency (in cycles) at which tecplot files will be dumped. If `tecplotdt > 0.0, this parameter will have no effect. If tecplot == 1 and tecplotdt < 0.0, this parameter is active. If tecplot == 0, this parameter is ignored.`
tecplottime	double	0.	Specifies the physical time at which the tecplot data was most recently dumped. If `tecplotdt <= 0`, or `tecplot == 0`, this value will be ignored.
tsbfile	int	0	Toggle enabling/disabling creation of output files formatted for use with the TeraScale Browser (TSB), which is 3-D visualization program developed by LLNL. A value of 0 disables the output, any other value enables it.
tsbfilecounter	int	0	Sequence number of the previous TSB file.
tsbfiledt	double	-1.0	Specifies the period at which TSB files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `tsbfilefreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, saving `tsbfile` could be specified by `tsbfilefreq` (see `tsbfilefreq`).
tsbfilefreq	int	100	Sets the frequency (in cycles) at which TSB files will be dumped. If `tsbfiledt > 0.0` this parameter will have no effect. If `tsbfile == 1` and `tsbfiledt < 0.0`, this parameter is active. If `tsbfile == 0`, this parameter is ignored.
tsbfiletime	double	0.0	Specifies the simulation time at which the TSB data was most recently dumped. If `tsbfiledt <= 0`, or `tsbfile == 0`, this value will be ignored.
velfile	int	0	Toggle enabling/disabling creation of output files containing velocity data for all nodes in the problem. A value of 0 disables the output, any other value enables it.
velfilecounter	int	0	Sequence number of the previous velocity data file.
velfiledt	double	-1.0	Specifies the period at which velocity files will be written. A positive value is interpreted as a delta time and will take precedence over any frequency specified by the `velfilefreq` value. A value <= 0 indicates dump frequency will not be determined by delta times. In this case, saving velocity files could be specified by `velfilefreq` (see `velfilefreq`).
velfilefreq	int	100	Set the frequency (in cycles) at which velocity data files will be dumped. If `velfiledt > 0.0` this parameter will have no effect. If `velfile == 1` and `velfiledt < 0.0`, this parameter is active. If `velfile == 0`, this parameter is ignored.
velfiletime	double	0.0	Specifies the simulation time at which the velocity data was most recently dumped. If `velfiledt <= 0`, or `velfile == 0`, this value will be ignored.
writetsbspec	int[3]	????	????

Obsolete or under development

Name	Type	Default Value	Description
KE	double	0.0	Reserved for use with `MobilityLaw_BCC_usr1` still under development. Kinetic energy in eV.
KinTemp	double	0.0	Reserved for use with `MobilityLaw_BCC_usr1` still under development. Dislocation Kinetic Temperature in K.
materDensity	double	16600 (kg/m<sup>3</sup>)	Reserved for use with `MobilityLaw_BCC_usr1` still under development. Material density.
nextRemForceTime	double	0	???? Nearly obsolete.
shearWaveVel	double	1.0269543e13 (b/s)	Sound velocity in the unit of b/s, where b is the length unit specified by `burgMag`. If the velocity of dislocation gets closer to the sound velocity, the mass of dislocation increases, so the dislocation cannot move faster than the sound speed. This is a matrial specific input.

Miscellaneous

Name	Type	Default Value	Description
armfiletime	double	0.0	Specifies the simulation time at which the arm data was most recently dumped. If `armfiledt` <= 0, or `armfile` == 0, this value will be ignored.
BC_type	NULL
cTimeOld	int	0.0	???? Might be used in `LoadCurve.c`.
dCyclicStrain	double	0.0	????
dirmax	NULL	????	????
disloDensity	double	1.0e11 (m<sup>-2</sup>)	Current density of dislocation in the unit of m^-2 over the entire simulation cell. This is not an input parameter but is automatically dumped into the restart files for informational purposes. It is updated each cycle (or not??).
DLBfreq	int	3	Indicates the frequency at which Dynamic Load-Balancing is to be done. A single load-balance occurs over a 3-timestep period so that value must be a multiple of 3. A value of zero indicates no load-balancing is to be done. This parameter is only useful when the parallel computation is performed.
dstn2	double[6]	????	????
eAmp	double	????	????
edgeSlipAmt	doulbe[12]	????	????
elasticinteraction	int	1	If `elasticinteraction == 1`, nodal forces are computed from elasticity. If `elasticinteraction == 0`, nodal forces are computed from line tension approximation.
fem_nx	int	10	???? Used by FEM code not available in standard ParaDiS distribution.
fem_ny	int	10	???? Used by FEM code not available in standard ParaDiS distribution.
fem_nz	int	10	???? Used by FEM code not available in standard ParaDiS distribution.
fixed	double	400	????
juncvelcutoff	double	1.0e10	Maximum allowed velocity of dislocation junction. All velocities are in units of b/s, where b is the length unit specified by `burgMag`.
mesh_type	int	1	????
Mob100Lp	double	10.0	????
Mob110Lp	double	10.0	????
Mob111Lp	double	10.	????
mob_compute_escaig	int	0	????
mob_cross_slip	NULL	????	????
mobility	double	1 (Pa/s)	????
netCyclicStrain	double	0.0	????
normal_diff_tolerance	NULL	1.0e-3	????
numIOGroups	int	1	Sets the number of groups into which the domains will be separated for doing parallel IO. All files generated in parallel will be created with this number of segments. This value must be at least one and no more than the total number of domains used.
numLoadCycle	int	0	The number of loading cycle for fatigue simulation.
preserveOldTags	int	1	A tag is a pair of integers that uniquely specifies every dislocation node in the simulation. The first integer is the domain ID and the second integer is the index number within the domain. When a new node is created, a new tag is allocated. A node changes tag if it migrates from one domain (CPU) to a neighboring domain. When ParaDiS reads nodal information from an input file, it may reassign the tags to each node (without changing their location and connectivity) if `preserveOldTags == 0`. Unnecessary tag changes will be prevented if `preserveOldTags == 1`. When the number of domains (CPUs) on which ParaDiS is going to run is different from that in the input file, new tags will be assigned to nodes regardless of the value of `preserveOldTags`.
remeshRule	string	RemeshRule_2	Specifies by name the set of rules governing rediscretization of dislocations. Currently the only fully debugged and supported remesh module is `RemeshRule_2` to which this parameter defaults.
Rijmfile	string	Inputs/Rijm.cube.out	Name of the file containing the RIJM table to be used for far-field stress calculations. i.e., periodic sum of the third derivative of R. This file is only important when we do not use the fast multipole method, i.e., `fmEnabled = 0` and when the boundary type is a periodic boundary condition, i.e., `xBoundType = yBoundType = zBoundType = 0`. The additional explanations are included in page pp. 205-207 of Computer simulations of dislocation, V. V. Bulatov and W. Cai, Oxford University Press, 2006 and Cai et al. Periodic Image Effects in Dislocation Modeling, Philosophical Magazine A, 83 (2003) 539. The file `RijmPBC.cube.out` only applies when the simulation cell is a cube. When the simulation cell is a rectangular box (not cubic), we need to pre-compute the periodic image correction and store the results into a file before ParaDiS simulations. Also see `RijmPBCfile`.
RijmPBCfile	string		Name of the file containing the RIJM table to be used for far-field stress calculations. i.e., periodic sum of the third derivative of R. Used together with `Rijmfile` (see `Rijmfile`).
savedensityspec	double[3]	????	????
screwSlipAmt	double[12]	????	????
sessileburgspec	double[30]	0	The list of Burger's vector of dislocations that are sessile (cannot move).
sessilelinespec	double[30]	0	The list of dislocation line directions that are sessile (cannot move).
springConst	double	100	????
stncut	double	1e-10	????
TempK	double	30 (K)	Simulation temperature (in deg. K) used to compute the cross slip rate in FCC mobility laws (`MobilityLaw_FCC_1` and `MobilityLaw_FCC_2`. It is also used in `MobilityLaw_BCC_usr1` (still under development).
TensionFactor	double	1	Factor used for simple line tension force calculations when the `elasticinteraction` parameter is zero.
totalSlipAmt	double[12]	????	????
totalStrain	double	????	The sum of elastic and plastic strain. Not used. ????
totalStress	double	0	The stress. ????
totedgepStrain	double[6]	0	Total plastic strain (output) produced by edge dislocations (see `totpStn`).
totpSpn	double[6]	0	????
totpStn	double[6]	0	Total plastic strain (output) in the form of (ε_xx,ε_yy,ε_zz,ε_yz,ε_xz,ε_xy).
totscrewpStrain	double[6]	0	Total plastic strain (output) produced by edge dislocations (see `totpStn`).
totstraintensor	double[6]	0	The total strain tensor (output) in the form of (ε_xx,ε_yy,ε_zz,ε_yz,ε_xz,ε_xy).
trueStrain	NULL	????	True strain
trueStrainED	double	0	Contribution to true strain from edge dislocation (see `trueStrain`).
trueStrainSC	double	0	Contribution to true strain from screw dislocation (see `trueStrain`).
TslipDenEdge	double[12]	0	????
TslipDenScrew	double[4]	0	????
tstn2	double[6]	0	????
vAverage	double	0.0	This parameter is permitted only if the `VEL_STATISTICS` macro has been defined in Makefile before compilation. It is not an input parameter but one of the velocity statistics automatically dumped into the restart files for informational purposes as it will be automatically updated each cycle.
velcutoff	double	1.0e10	Maximum allowed velocity of dislocation of discretization nodes (2-arm nodes). It is usually speed of sound. Also see `shearWaveVel`.
vStDev	double	0.0	This parameter is permitted only if the `VEL_STATISTICS` pre-processor macro has been defined during compilation, and is in reality not an input parameter but one of the velocity statistics automatically dumped into the restart files for informational purposes as it will be automatically updated each cycle.
xBoundType	int	0	Defines the type of problem space boundaries in the X dimension. Valid values are 0, 1 and 2 respectively for periodic, free surface, and reflecting.
bgcolor	NULL	NULL	The background color of the X-window that displays the dislocation during the simulation. This parameter is spacified in `win.script`.
color_scheme	int	0	???? This parameter is spacified in `win.script`.
enable_window	int	1	Toggle enabling/disabling pop-up of simulation window. If `enable_window = 1`, the X-window appears during the simulation, displaying the dislocation lines. If `enable_window = 0`, X-window display is disabled. This parameter is spacified in `win.script`.
line_width	double	0.02	The width of dislocation line in the X-window. This parameter is spacified in `win.script`.
maxlinewidth	double	4	The maximum width of dislocation line on simulation screen. This parameter is spacified in `win.script`.
maxpointradius	double	8	The maximum radius of a point (e.g. node) in the X-window. This parameter is spacified in `win.script`.
pbcshift	double[3]	0	The amount of shift in PBC periodic boundary condition in x,y,z directions when displaying the dislocation lines. This parameter is spacified in `win.script`.
point_radius	double	0.02	The radius of a point (e.g. node) in the X-window. This parameter is spacified in `win.script`.
reversergb	int	0	The color on a computer is specified by three numbers for the intensity of red, green and blue (RGB). Different computers may have reverse order for red and blue (i.e. RGB vs BGR). Setting `reversergb = 1` means that we reverse the order of red and blue, which may be necessary for some computers to display the color correctly. If you find that the displayed color is not what you specified, try toggle `reversergb` between 0 and 1. This parameter is spacified in `win.script`.
rotateangles	double[3]	(0,0,0)	The default angle of rotation of the simulation box when displaying it in the X-window. The box can be rotated by the mouse. If `Home` key is pressed in the X-window, the box will return to the rotation specified by this variable. This parameter is spacified in `win.script`.
scalepoints	int	1	Toggle whether or not the size of the node will change as we zoom in or out in the X-window. This parameter is spacified in `win.script`.
sleepseconds	int	10	The duration time (in seconds) for the simulation process to stay alive after the simulation has finished. During this time, the main process is sleeping but the X-window stays open to allow us to examine the final dislocation structure. If `sleepseconds = 0`, ParaDiS will quit immediately after te simulation has finished its last cycle. This parameter is spacified in `win.script`.
win_height	int	NULL	The height of the simulation window when it is first created. The window size can be adjusted by mouse. This parameter is spacified in `win.script`.
win_name	string	NULL	The name of the simulation window. This parameter is spacified in `win.script`.
win_width	int	NULL	The width of the simulation window when it is first created. The window size can be adjusted by mouse. This parameter is spacified in `win.script`.