+ +
pair_style lj/cut/smooth command +
+pair_style lj/cut/smooth/cuda command +
+pair_style lj/cut/smooth/omp command +
+Syntax: +
+pair_style lj/cut/smooth Rc ++
- Rc = cutoff for lj/cut/smooth interactions (distance units) +
Examples: +
+pair_style lj/cut/smooth 5.456108274435118 +pair_coeff * * 0.7242785984051078 2.598146797350056 +pair_coeff 1 1 20.0 1.3 9.0 ++
Description: +
+Style lj/cut/smooth computes a LJ interaction that combines the standard +12/6 Lennard-Jones function and subtracts a linear term that includes a +cutoff distance Rc. +
+
+At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0. +
+The following coefficients must be defined for each pair of atoms +types via the pair_coeff command as in the examples +above, or in the data file or restart files read by the +read_data or read_restart +commands, or by mixing as described below: +
+- epsilon (energy units) +
- sigma (distance units) +
- cutoff (distance units) +
If not specified, the global value for Rc is used. +
++ +
Styles with a cuda, gpu, omp, or opt suffix are functionally +the same as the corresponding style without the suffix. They have +been optimized to run faster, depending on your available hardware, as +discussed in Section_accelerate of the +manual. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. +
+These accelerated styles are part of the USER-CUDA, GPU, USER-OMP and OPT +packages, respectively. They are only enabled if LAMMPS was built with +those packages. See the Making LAMMPS +section for more info. +
+You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the -suffix command-line +switch when you invoke LAMMPS, or you can +use the suffix command in your input script. +
+See Section_accelerate of the manual for +more instructions on how to use the accelerated styles effectively. +
++ +
Mixing, shift, table, tail correction, restart, rRESPA info: +
+For atom type pairs I,J and I != J, the epsilon and sigma coefficients and +cutoff distance can be mixed. The default mix value is geometric. +See the "pair_modify" command for details. +
+This pair style does not support the pair_modify shift +option for the energy of the pair interaction. +
+The pair_modify table option is not relevant +for this pair style. +
+This pair style does not support the pair_modify +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. +
+This pair style writes its information to binary restart +files, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. +
+This pair style can only be used via the pair keyword of the +run_style respa command. It does not support the +inner, middle, outer keywords. +
++ +
Restrictions: none +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/pair_lj_smooth.html b/doc/pair_lj_smooth.html index 57af043e75..9cefda53eb 100644 --- a/doc/pair_lj_smooth.html +++ b/doc/pair_lj_smooth.html @@ -121,7 +121,8 @@ to be specified in an input script that reads a restart file.Related commands:
-pair_coeff, pair +lj/smooth/linear
Default: none
diff --git a/doc/pair_lj_smooth.txt b/doc/pair_lj_smooth.txt index a2d37902c9..65dd323a3c 100644 --- a/doc/pair_lj_smooth.txt +++ b/doc/pair_lj_smooth.txt @@ -116,6 +116,7 @@ This pair style can only be used via the {pair} keyword of the [Related commands:] -"pair_coeff"_pair_coeff.html +"pair_coeff"_pair_coeff.html, "pair +lj/smooth/linear"_pair_lj_smooth_linear.html [Default:] none diff --git a/doc/pair_lj_smooth_linear.html b/doc/pair_lj_smooth_linear.html new file mode 100644 index 0000000000..5a43b896d9 --- /dev/null +++ b/doc/pair_lj_smooth_linear.html @@ -0,0 +1,86 @@ + ++ +
pair_style lj/smooth/linear command +
+Syntax: +
+pair_style lj/smooth/linear Rc ++
- Rc = cutoff for lj/smooth/linear interactions (distance units) +
Examples: +
+pair_style lj/smooth/linear 5.456108274435118 +pair_coeff * * 0.7242785984051078 2.598146797350056 +pair_coeff 1 1 20.0 1.3 9.0 ++
Description: +
+Style lj/smooth/linear computes a LJ interaction that combines the +standard 12/6 Lennard-Jones function and subtracts a linear term that +includes the cutoff distance Rc, as in this formula: +
+
+At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0. +
+The following coefficients must be defined for each pair of atoms +types via the pair_coeff command as in the examples +above, or in the data file or restart files read by the +read_data or read_restart +commands, or by mixing as described below: +
+- epsilon (energy units) +
- sigma (distance units) +
- cutoff (distance units) +
The last coefficient is optional. If not specified, the global value +for Rc is used. +
++ +
Mixing, shift, table, tail correction, restart, rRESPA info: +
+For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance can be mixed. The default mix value is geometric. +See the "pair_modify" command for details. +
+This pair style does not support the pair_modify +shift option for the energy of the pair interaction. +
+The pair_modify table option is not relevant for +this pair style. +
+This pair style does not support the pair_modify +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. +
+This pair style writes its information to binary restart +files, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. +
+This pair style can only be used via the pair keyword of the +run_style respa command. It does not support the +inner, middle, outer keywords. +
++ +
Restrictions: none +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/pair_lj_smooth_linear.txt b/doc/pair_lj_smooth_linear.txt new file mode 100644 index 0000000000..81899d8a5a --- /dev/null +++ b/doc/pair_lj_smooth_linear.txt @@ -0,0 +1,81 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style lj/smooth/linear command :h3 + +[Syntax:] + +pair_style lj/smooth/linear Rc :pre + +Rc = cutoff for lj/smooth/linear interactions (distance units) :ul + +[Examples:] + +pair_style lj/smooth/linear 5.456108274435118 +pair_coeff * * 0.7242785984051078 2.598146797350056 +pair_coeff 1 1 20.0 1.3 9.0 :pre + +[Description:] + +Style {lj/smooth/linear} computes a LJ interaction that combines the +standard 12/6 Lennard-Jones function and subtracts a linear term that +includes the cutoff distance Rc, as in this formula: + +:c,image(Eqs/pair_lj_cut_smooth.jpg) + +At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0. + +The following coefficients must be defined for each pair of atoms +types via the "pair_coeff"_pair_coeff.html command as in the examples +above, or in the data file or restart files read by the +"read_data"_read_data.html or "read_restart"_read_restart.html +commands, or by mixing as described below: + +epsilon (energy units) +sigma (distance units) +cutoff (distance units) :ul + +The last coefficient is optional. If not specified, the global value +for Rc is used. + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +For atom type pairs I,J and I != J, the epsilon and sigma coefficients +and cutoff distance can be mixed. The default mix value is geometric. +See the "pair_modify" command for details. + +This pair style does not support the "pair_modify"_pair_modify.html +shift option for the energy of the pair interaction. + +The "pair_modify"_pair_modify.html table option is not relevant for +this pair style. + +This pair style does not support the "pair_modify"_pair_modify.html +tail option for adding long-range tail corrections to energy and +pressure, since the energy of the pair interaction is smoothed to 0.0 +at the cutoff. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +This pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. It does not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] none + +[Related commands:] + +"pair_coeff"_pair_coeff.html, "pair lj/smooth"_pair_lj_smooth.html + +[Default:] none diff --git a/doc/pair_style.html b/doc/pair_style.html index c146e10b2f..a5ff6192c0 100644 --- a/doc/pair_style.html +++ b/doc/pair_style.html @@ -136,6 +136,7 @@ the pair_style command, and coefficients specified by the associated