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fix ave/spatial/spherical command

Syntax:

fix ID group-ID ave/spatial/spherical Nevery Nrepeat Nfreq origin_x origin_y origin_z r_min r_max nbins value1 value2 ... keyword args ... 

Examples:

fix 1 all ave/spatial/spherical 10000 1 10000 0.5 0.5 0.5 0.1 0.5 5 density/number vx vy vz units reduced &
                      title1 "My output values"
fix 1 flow ave/spatial/spherical 100 10 1000 20.0 20.0 20.0 0.0 20.0 20 vx vz norm sample file vel.profile 

Description:

Use one or more per-atom vectors as inputs every few timesteps, bin their values spatially into spherical shells based on current atom coordinates, and average the bin values over longer timescales. The resulting bin averages can be used by other output commands such as thermo_style custom, and can also be written to a file.

The group specified with the command means only atoms within the group contribute to bin averages. If the region keyword is used, the atom must be in both the group and the specified geometric region in order to contribute to bin averages.

Each listed value can be an atom attribute (position, velocity, force component), a mass or number density, or the result of a compute or fix or the evaluation of an atom-style variable. In the latter cases, the compute, fix, or variable must produce a per-atom quantity, not a global quantity. If you wish to time-average global quantities from a compute, fix, or variable, then see the fix ave/time command.

Computes that produce per-atom quantities are those which have the word atom in their style name. See the doc pages for individual fixes to determine which ones produce per-atom quantities. Variables of style atom are the only ones that can be used with this fix since all other styles of variable produce global quantities.

The per-atom values of each input vector are binned and averaged independently of the per-atom values in other input vectors.

nbins spherical shells will be created between r_min and r_max centered at (origin_x, origin_y, origin_z).

IMPORTANT NOTE: This fix works by creating an array of size Nbins by Nvalues on each processor. Nbins is the total number of bins; Nvalues is the number of input values specified. Each processor loops over its atoms, tallying its values to the appropriate bin. Then the entire array is summed across all processors. This means that using a large number of bins will incur an overhead in memory and computational cost (summing across processors), so be careful to use reasonable numbers of bins.


The Nevery, Nrepeat, and Nfreq arguments specify on what timesteps the input values will be used to bin them and contribute to the average. The final averaged quantities are generated on timesteps that are a multiples of Nfreq. The average is over Nrepeat quantities, computed in the preceding portion of the simulation every Nevery timesteps. Nfreq must be a multiple of Nevery and Nevery must be non-zero even if Nrepeat is 1. Also, the timesteps contributing to the average value cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is required.

For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on timesteps 90,92,94,96,98,100 will be used to compute the final average on timestep 100. Similarly for timesteps 190,192,194,196,198,200 on timestep 200, etc. If Nrepeat=1 and Nfreq = 100, then no time averaging is done; values are simply generated on timesteps 100,200,etc.


The origin_x, origin_y, and origin_z parameters may be specified by either a compute or a variable. This allows, for example, the center of the spherical bins to be attached to the center of mass of a group of atoms. If a variable origin is used and periodic boundary conditions are in effect, then the origin will be wrapped across periodic boundaries whenever it changes so that it is always inside the simulation box.


The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory. Note that other atom attributes (including atom postitions x,y,z) can be used as inputs to this fix by using the compute property/atom command and then specifying an input value from that compute.

The density/number value means the number density is computed in each bin, i.e. a weighting of 1 for each atom. The density/mass value means the mass density is computed in each bin, i.e. each atom is weighted by its mass. The resulting density is normalized by the volume of the bin so that units of number/volume or density are output. See the units command doc page for the definition of density for each choice of units, e.g. gram/cm^3. The bin volume will always be calculated in box units, independent of the use of the units keyword in this command.

If a value begins with "c_", a compute ID must follow which has been previously defined in the input script. If no bracketed integer is appended, the per-atom vector calculated by the compute is used. If a bracketed integer is appended, the Ith column of the per-atom array calculated by the compute is used. Users can also write code for their own compute styles and add them to LAMMPS.

If a value begins with "f_", a fix ID must follow which has been previously defined in the input script. If no bracketed integer is appended, the per-atom vector calculated by the fix is used. If a bracketed integer is appended, the Ith column of the per-atom array calculated by the fix is used. Note that some fixes only produce their values on certain timesteps, which must be compatible with Nevery, else an error results. Users can also write code for their own fix styles and add them to LAMMPS.

If a value begins with "v_", a variable name must follow which has been previously defined in the input script. Variables of style atom can reference thermodynamic keywords and various per-atom attributes, or invoke other computes, fixes, or variables when they are evaluated, so this is a very general means of generating per-atom quantities to spatially average.


Additional optional keywords also affect the operation of this fix.

The units keyword determines the meaning of the distance units used for the sphere origin and the two radial lengths. For orthogonal simulation boxes, any of the 3 options may be used. For non-orthogonal (triclinic) simulation boxes, only the reduced option may be used.

A box value selects standard distance units as defined by the units command, e.g. Angstroms for units = real or metal. A lattice value means the distance units are in lattice spacings. The lattice command must have been previously used to define the lattice spacing.

IMPORTANT NOTE: The lattice style may only be used if the lattice spacing is the same in each direction.

A reduced value means normalized unitless values between 0 and 1, which represent the lower and upper faces of the simulation box respectively. Thus an origin value of 0.5 means the center of the box in any dimension.

The norm keyword affects how averaging is done for the output produced every Nfreq timesteps. For an all setting, a bin quantity is summed over all atoms in all Nrepeat samples, as is the count of atoms in the bin. The printed value for the bin is Total-quantity / Total-count. In other words it is an average over the entire Nfreq timescale.

As described above, if the region keyword is used, the atom must be in both the group and the specified geometric region in order to contribute to bin averages.

For a sample setting, the bin quantity is summed over atoms for only a single sample, as is the count, and a "average sample value" is computed, i.e. Sample-quantity / Sample-count. The printed value for the bin is the average of the Nrepeat "average sample values", In other words it is an average of an average.

The ave keyword determines how the bin values produced every Nfreq steps are averaged with bin values produced on previous steps that were multiples of Nfreq, before they are accessed by another output command or written to a file.

If the ave setting is one, then the bin values produced on timesteps that are multiples of Nfreq are independent of each other; they are output as-is without further averaging.

If the ave setting is running, then the bin values produced on timesteps that are multiples of Nfreq are summed and averaged in a cumulative sense before being output. Each output bin value is thus the average of the bin value produced on that timestep with all preceding values for the same bin. This running average begins when the fix is defined; it can only be restarted by deleting the fix via the unfix command, or re-defining the fix by re-specifying it.

If the ave setting is window, then the bin values produced on timesteps that are multiples of Nfreq are summed and averaged within a moving "window" of time, so that the last M values for the same bin are used to produce the output. E.g. if M = 3 and Nfreq = 1000, then the output on step 10000 will be the average of the individual bin values on steps 8000,9000,10000. Outputs on early steps will average over less than M values if they are not available.

The file keyword allows a filename to be specified. Every Nfreq timesteps, a section of bin info will be written to a text file in the following format. A line with the timestep and number of bin is written. Then one line per bin is written, containing the bin ID (1-N), the coordinate of the center of the bin, the number of atoms in the bin, and one or more calculated values. The number of values in each line corresponds to the number of values specified in the fix ave/spatial command. The number of atoms and the value(s) are average quantities. If the value of the units keyword is box or lattice, the "coord" is printed in box units. If the value of the units keyword is reduced, the "coord" is printed in reduced units (0-1).

The overwrite keyword will continuously overwrite the output file with the latest output, so that it only contains one timestep worth of output. This option can only be used with the ave running setting.

The title1 and title2 and title3 keywords allow specification of the strings that will be printed as the first 3 lines of the output file, assuming the file keyword was used. LAMMPS uses default values for each of these, so they do not need to be specified.

By default, these header lines are as follows:

# Spatial-averaged data for fix ID and group name
# Timestep Number-of-bins
# Bin r Count value1 value2 ... 

In the first line, ID and name are replaced with the fix-ID and group name. The second line describes the two values that are printed at the first of each section of output. In the third line the values are replaced with the appropriate fields from the fix ave/spatial command. The Coord2 and Coord3 entries in the third line only appear for 2d and 3d bins respectively. For 1d bins, the word Coord1 is replaced by just Coord.


Restart, fix_modify, output, run start/stop, minimize info:

No information about this fix is written to binary restart files. None of the fix_modify options are relevant to this fix.

This fix computes a global array of values which can be accessed by various output commands. The values can only be accessed on timesteps that are multiples of Nfreq since that is when averaging is performed. The global array has # of rows = Nbins and # of columns = 2+Nvalues. The first column contains the radius at the center of the shell. For units reduced, this is in reduced units, while for units box and lattice this is in box units. The next column has the count of atoms in that bin, and the remaining columns are the Nvalue quantities. When the array is accessed with an I that exceeds the current number of bins, than a 0.0 is returned by the fix instead of an error. The array values calculated by this fix are "intensive", since they are already normalized by the count of atoms in each bin.

No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

Restrictions:

When the ave keyword is set to running or window then the number of bins must remain the same during the simulation, so that the appropriate averaging can be done. This will be the case if the simulation box size doesn't change or if the units keyword is set to reduced.

Related commands:

compute, fix ave/atom, fix ave/histo, fix ave/time, variable, fix ave/correlate, fix ave/spatial,

Default:

The option defaults are units = box, norm = all, no file output, and ave = one, title 1,2,3 = strings as described above.