pair_modify keyword value ...
mix value = geometric or arithmetic or sixthpower shift value = yes or no table value = N 2^N = # of values in table table/disp value = N 2^N = # of values in table tabinner value = cutoff cutoff = inner cutoff at which to begin table (distance units) tabinner/disp value = cutoff cutoff = inner cutoff at which to begin table (distance units) tail value = yes or no compute value = yes or no
pair_modify shift yes mix geometric pair_modify tail yes pair_modify table 12
Modify the parameters of the currently defined pair style. Not all parameters are relevant to all pair styles.
The mix keyword affects pair coefficients for interactions between atoms of type I and J, when I != J and the coefficients are not explicitly set in the input script. Note that coefficients for I = J must be set explicitly, either in the input script via the "pair_coeff" command or in the "Pair Coeffs" section of the data file. For some pair styles it is not necessary to specify coefficients when I != J, since a "mixing" rule will create them from the I,I and J,J settings. The pair_modify mix value determines what formulas are used to compute the mixed coefficients. In each case, the cutoff distance is mixed the same way as sigma.
Note that not all pair styles support mixing. Also, some mix options are not available for certain pair styles. See the doc page for individual pair styles for those restrictions. Note also that the pair_coeff command also can be to directly set coefficients for a specific I != J pairing, in which case no mixing is performed.
epsilon_ij = sqrt(epsilon_i * epsilon_j) sigma_ij = sqrt(sigma_i * sigma_j)
epsilon_ij = sqrt(epsilon_i * epsilon_j) sigma_ij = (sigma_i + sigma_j) / 2
epsilon_ij = (2 * sqrt(epsilon_i*epsilon_j) * sigma_i^3 * sigma_j^3) / (sigma_i^6 + sigma_j^6) sigma_ij = ((sigma_i**6 + sigma_j**6) / 2) ^ (1/6)
The shift keyword determines whether a Lennard-Jones potential is shifted at its cutoff to 0.0. If so, this adds an energy term to each pairwise interaction which will be included in the thermodynamic output, but does not affect pair forces or atom trajectories. See the doc page for individual pair styles to see which ones support this option.
The table and table/disp keywords apply to pair styles with a long-range Coulombic term or long-range dispersion term respectively; see the doc page for individual styles to see which potentials support these options. If N is non-zero, a table of length 2^N is pre-computed for forces and energies, which can shrink their computational cost by up to a factor of 2. The table is indexed via a bit-mapping technique (Wolff) and a linear interpolation is performed between adjacent table values. In our experiments with different table styles (lookup, linear, spline), this method typically gave the best performance in terms of speed and accuracy.
The choice of table length is a tradeoff in accuracy versus speed. A larger N yields more accurate force computations, but requires more memory which can slow down the computation due to cache misses. A reasonable value of N is between 8 and 16. The default value of 12 (table of length 4096) gives approximately the same accuracy as the no-table (N = 0) option. For N = 0, forces and energies are computed directly, using a polynomial fit for the needed erfc() function evaluation, which is what earlier versions of LAMMPS did. Values greater than 16 typically slow down the simulation and will not improve accuracy; values from 1 to 8 give unreliable results.
The tabinner and tabinner/disp keywords set an inner cutoff above which the pairwise computation is done by table lookup (if tables are invoked), for the corresponding Coulombic and dispersion tables discussed with the table and table/disp keywords. The smaller the cutoff is set, the less accurate the table becomes (for a given number of table values), which can require use of larger tables. The default cutoff value is sqrt(2.0) distance units which means nearly all pairwise interactions are computed via table lookup for simulations with "real" units, but some close pairs may be computed directly (non-table) for simulations with "lj" units.
When the tail keyword is set to yes, certain pair styles will add a long-range VanderWaals tail "correction" to the energy and pressure. See the doc page for individual styles to see which support this option. These corrections are included in the calculation and printing of thermodynamic quantities (see the thermo_style command). Their effect will also be included in constant NPT or NPH simulations where the pressure influences the simulation box dimensions (e.g. the fix npt and fix nph commands). The formulas used for the long-range corrections come from equation 5 of (Sun).
Several assumptions are inherent in using tail corrections, including the following:
The compute keyword allows pairwise computations to be turned off, even though a pair_style is defined. This is not useful for running a real simulation, but can be useful for debugging purposes or for computing only partial forces that do not include the pairwise contribution. You can also do this by simply not defining a pair_style, but a Kspace-compatible pair_style is required if you also want to define a kspace_style. This keyword gives you that option.
You cannot use shift yes with tail yes, since those are conflicting options. You cannot use tail yes with 2d simulations.
pair_style, pair_coeff, thermo_style
The option defaults are mix = geometric, shift = no, table = 12, tabinner = sqrt(2.0), tail = no, and compute = yes.
Note that some pair styles perform mixing, but only a certain style of mixing. See the doc pages for individual pair styles for details.
(Wolff) Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).
(Sun) Sun, J Phys Chem B, 102, 7338-7364 (1998).