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### dump_modify command

Syntax:

    dump_modify dump-ID keyword values ...

- dump-ID = ID of dump to modify
- one or more keyword/value pairs may be appended
- these keywords apply to the dump custom/vtk style
- keyword = binary or element or every or fileper or first or label or nfile or pad or region or sort or thresh

        binary arg = yes or no
        element args = E1 E2 ... EN, where N = # of atom types
          E1,...,EN = element name, e.g. C or Fe or Ga
        every arg = N
          N = dump every this many timesteps
          N can be a variable (see below)
        fileper arg = Np
          Np = write one file for every this many processors
        first arg = yes or no
        label arg = string
          string = character string to use in header of legacy VTK file
        nfile arg = Nf
          Nf = write this many files, one from each of Nf processors
        pad arg = Nchar = # of characters to convert timestep to
        region arg = region-ID or "none"
        sort arg = off or id or N or -N
           off = no sorting of per-atom lines within a snapshot
           id = sort per-atom lines by atom ID
           N = sort per-atom lines in ascending order by the Nth column
           -N = sort per-atom lines in descending order by the Nth column
        thresh args = attribute operation value
          attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
          operation = "<" or "<=" or ">" or ">=" or "==" or "!="
          value = numeric value to compare to
          these 3 args can be replaced by the word "none" to turn off thresholding

Examples:

    dump_modify dmpvtp binary yes
    dump_modify e_data region mySphere thresh x < 0.0 thresh ervel >= 0.2
    dump_modify dmpvtk every 1000 nfile 20
    dump_modify dmpvtk every v_myVar

Description:

Modify the parameters of a previously defined dump command.

These keywords apply to the dump custom/vtk style. The description gives details.

The binary keyword, if specified as yes, causes the output to be written in binary format. If specified as no, which is the default, the data is written in ASCII format to the output file.

The element keyword associates element names (e.g. H, C, Fe) with LIGGGHTS(R)-PUBLIC atom types. There are no restrictions to what label can be used as an element name. Any whitespace separated text will be accepted.

The every keyword changes the dump frequency originally specified by the dump custom/vtk command to a new value. The every keyword can be specified in one of two ways. It can be a numeric value in which case it must be > 0. Or it can be an equal-style variable, which should be specified as v_name, where name is the variable name.

In this case, the variable is evaluated at the beginning of a run to determine the next timestep at which a dump snapshot will be written out. On that timestep the variable will be evaluated again to determine the next timestep, etc. Thus the variable should return timestep values. See the stagger() and logfreq() and stride() math functions for equal-style variables, as examples of useful functions to use in this context. Other similar math functions could easily be added as options for equal-style variables. Also see the next() function, which allows use of a file-style variable which reads successive values from a file, each time the variable is evaluated. Used with the every keyword, if the file contains a list of ascending timesteps, you can output snapshots whenever you wish.

Note that when using the variable option with the every keyword, you need to use the first option if you want an initial snapshot written to the dump file.

For example, the following commands will write snapshots at timesteps 0,10,20,30,100,200,300,1000,2000,etc:

    variable	s equal logfreq(10,3,10)
    dump		1 all custom/vtk 100 tmp.dump*.vtk vx vy vz
    dump_modify	1 every v_s first yes

The following commands would write snapshots at the timesteps listed in file tmp.times:

    variable        f file tmp.times
    variable	s equal next(f)
    dump		1 all custom/vtk 100 tmp.dump*.vtk vx vy vz
    dump_modify	1 every v_s

IMPORTANT NOTE: When using a file-style variable with the every keyword, the file of timesteps must list a first timestep that is beyond the current timestep (e.g. it cannot be 0). And it must list one or more timesteps beyond the length of the run you perform. This is because the dump command will generate an error if the next timestep it reads from the file is not a value greater than the current timestep. Thus if you wanted output on steps 0,15,100 of a 100-timestep run, the file should contain the values 15,100,101 and you should also use the dump_modify first command. Any final value > 100 could be used in place of 101.

The first keyword determines whether a dump snapshot is written on the very first timestep after the dump command is invoked. This will always occur if the current timestep is a multiple of N, the frequency specified in the dump custom/vtk command, including timestep 0. But if this is not the case, a dump snapshot will only be written if the setting of this keyword is yes. If it is no, which is the default, then it will not be written.

The fileper keyword is documented below with the nfile keyword.

When writing to legacy VTK files, the dump custom/vtk style will use the specified label as the header line. By default this header line is:

    Generated by LIGGGHTS(R)-PUBLIC

The nfile or fileper keywords can be used in conjunction with the "%" wildcard character in the specified dump file name, if an XML file format was specified. As explained on the dump custom_vtk command doc page, the "%" character causes the dump file to be written in pieces, one piece for each of P processors. By default P = the number of processors the simulation is running on. The nfile or fileper keyword can be used to set P to a smaller value, which can be more efficient when running on a large number of processors.

The nfile keyword sets P to the specified Nf value. For example, if Nf = 4, and the simulation is running on 100 processors, 4 files will be written, by processors 0,25,50,75. Each will collect information from itself and the next 24 processors and write it to a dump file.

For the fileper keyword, the specified value of Np means write one file for every Np processors. For example, if Np = 4, every 4th processor (0,4,8,12,etc) will collect information from itself and the next 3 processors and write it to a dump file.

The pad keyword only applies when the dump filename is specified with a wildcard "*" character which becomes the timestep. If pad is 0, which is the default, the timestep is converted into a string of unpadded length, e.g. 100 or 12000 or 2000000. When pad is specified with Nchar > 0, the string is padded with leading zeroes so they are all the same length = Nchar. For example, pad 7 would yield 0000100, 0012000, 2000000. This can be useful so that post-processing programs can easily read the files in ascending timestep order.

If the region keyword is specified, only atoms in the region will be written to the dump file. Only one region can be applied as a filter (the last one specified). See the region command for more details. Note that a region can be defined as the "inside" or "outside" of a geometric shape, and it can be the "union" or "intersection" of a series of simpler regions.

The sort keyword determines whether lines of per-atom output in a snapshot are sorted or not. A sort value of off means they will typically be written in indeterminate order, either in serial or parallel. This is the case even in serial if the atom_modify sort option is turned on, which it is by default, to improve performance. A sort value of id means sort the output by atom ID. A sort value of N or -N means sort the output by the value in the Nth column of per-atom info in either ascending or descending order.

IMPORTANT NOTE: Unless it is required by the dump style, sorting dump file output requires extra overhead in terms of CPU and communication cost, as well as memory, versus unsorted output.

Using the thresh keyword, multiple thresholds can be specified. Specifying "none" turns off all threshold criteria. If thresholds are specified, only atoms whose attributes meet all the threshold criteria are written to the dump file. The possible attributes that can be tested for are the same as those that can be specified in the dump custom/vtk command, with the exception of the element attribute, since it is not a numeric value. Note that different attributes can be output by the dump custom/vtk command than are used as threshold criteria by the dump_modify command. E.g. you can output the coordinates and stress of atoms whose energy is above some threshold.

Restrictions: none

Related commands:

dump, dump custom/vtk, dump image, undump

Default:

The option defaults are

- binary = no
- element = "C" for every atom type
- every = whatever it was set to via the dump custom/vtk command
- fileper = # of processors
- first = no
- label = "Generated by LIGGGHTS"
- nfile = 1
- pad = 0
- region = none
- sort = off
- thresh = none