diff --git a/doc/Section_modify.html b/doc/Section_modify.html index 978f897e0c..eaef96fb73 100644 --- a/doc/Section_modify.html +++ b/doc/Section_modify.html @@ -560,7 +560,7 @@ not want to make those changes.

Here is what you need to do to submit a user package for our consideration. Following these steps will save time for both you and -us. See existing package files for examples of these details. +us. See existing package files for examples.

Your user package will be a directory with a name like USER-FOO. In addition to your new files, the directory should contain a README, diff --git a/doc/Section_modify.txt b/doc/Section_modify.txt index c8e402e2b9..5d84a71683 100644 --- a/doc/Section_modify.txt +++ b/doc/Section_modify.txt @@ -537,7 +537,7 @@ not want to make those changes. Here is what you need to do to submit a user package for our consideration. Following these steps will save time for both you and -us. See existing package files for examples of these details. +us. See existing package files for examples. Your user package will be a directory with a name like USER-FOO. In addition to your new files, the directory should contain a README, diff --git a/doc/pair_airebo.html b/doc/pair_airebo.html index 87019e9e81..fb7c17a799 100644 --- a/doc/pair_airebo.html +++ b/doc/pair_airebo.html @@ -106,8 +106,8 @@ off.

-

Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info:

This pair style does not support the pair_modify mix, shift, table, and tail options. @@ -122,6 +122,11 @@ files, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 of the run_style +command. +

Restrictions:

This pair style is part of the "manybody" package. It is only enabled diff --git a/doc/pair_airebo.txt b/doc/pair_airebo.txt index 4ab19891e9..24dff8b235 100644 --- a/doc/pair_airebo.txt +++ b/doc/pair_airebo.txt @@ -103,8 +103,8 @@ off. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info]: This pair style does not support the "pair_modify"_pair_modify.html mix, shift, table, and tail options. @@ -119,6 +119,11 @@ files"_restart.html, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 of the "run_style +command"_run_style.html. + [Restrictions:] This pair style is part of the "manybody" package. It is only enabled diff --git a/doc/pair_buck.html b/doc/pair_buck.html index fa91f0c70c..ce7084fab5 100644 --- a/doc/pair_buck.html +++ b/doc/pair_buck.html @@ -72,6 +72,8 @@ commands:

  • cutoff (distance units)
  • cutoff2 (distance units) +

    The second coefficient, rho, must be greater than zero. +

    The latter 2 coefficients are optional. If not specified, the global LJ and Coulombic cutoffs are used. If only one cutoff is specified, it is used as the cutoff for both LJ and Coulombic interactions for @@ -79,8 +81,6 @@ this type pair. If both coefficients are specified, they are used as the LJ and Coulombic cutoffs for this type pair. You cannot specify 2 cutoffs for style buck, since it has no Coulombic terms.

    -

    The second coefficient, rho, must be greater than zero. -

    For buck/coul/long only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the @@ -106,15 +106,20 @@ capability has not yet been added to this potential. pair_modify tail option for adding long-range tail corrections to energy and pressure.

    -

    All of the Buckinham pair styles can calculate per-atom energy and +

    All of the Buckingham pair styles can calculate per-atom energy and stress, as used by the compute epair/atom, compute stress/atom, and dump custom commands.

    -

    All of the Buckinham pair styles write their information to binary +

    All of the Buckingham pair styles write their 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.

    +

    All of the Buckingham pair styles can only be used via the pair +keyword of the run_style respa command. They do not +support the inner, middle, outer keywords of the run_style +command. +

    Restrictions:

    The buck/coul/long style is part of the "kspace" package. It is diff --git a/doc/pair_buck.txt b/doc/pair_buck.txt index e485597434..e56ff98f8d 100644 --- a/doc/pair_buck.txt +++ b/doc/pair_buck.txt @@ -66,6 +66,8 @@ C (energy-distance^6 units) cutoff (distance units) cutoff2 (distance units) :ul +The second coefficient, rho, must be greater than zero. + The latter 2 coefficients are optional. If not specified, the global LJ and Coulombic cutoffs are used. If only one cutoff is specified, it is used as the cutoff for both LJ and Coulombic interactions for @@ -73,8 +75,6 @@ this type pair. If both coefficients are specified, they are used as the LJ and Coulombic cutoffs for this type pair. You cannot specify 2 cutoffs for style {buck}, since it has no Coulombic terms. -The second coefficient, rho, must be greater than zero. - For {buck/coul/long} only the LJ cutoff can be specified since a Coulombic cutoff cannot be specified for an individual I,J type pair. All type pairs use the same global Coulombic cutoff specified in the @@ -100,15 +100,20 @@ None of the Buckingham pair styles support the "pair_modify"_pair_modify.html tail option for adding long-range tail corrections to energy and pressure. -All of the Buckinham pair styles can calculate per-atom energy and +All of the Buckingham pair styles can calculate per-atom energy and stress, as used by the "compute epair/atom"_compute_epair_atom.html, "compute stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html commands. -All of the Buckinham pair styles write their information to "binary +All of the Buckingham pair styles write their 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. +All of the Buckingham pair styles can only be used via the {pair} +keyword of the "run_style respa"_run_style.html command. They do not +support the {inner}, {middle}, {outer} keywords of the "run_style +command"_run_style.html. + [Restrictions:] The {buck/coul/long} style is part of the "kspace" package. It is diff --git a/doc/pair_charmm.html b/doc/pair_charmm.html index 145f437b0b..ef5b0dde9d 100644 --- a/doc/pair_charmm.html +++ b/doc/pair_charmm.html @@ -115,8 +115,8 @@ the pair_style command.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info:

    For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14, and sigma_14 coefficients for all of the lj/charmm pair styles can be @@ -146,6 +146,13 @@ custom commands. restart files, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file.

    +

    The lj/charmm/coul/long pair style supports the use of the inner, +middle, and outer keywords of the run_style respa +command, meaning the pairwise forces can be partitioned by distance at +different levels of the rRESPA hierarchy. The other styles only +support the pair keyword of run_style respa. See the +run_style command for details. +

    Restrictions: diff --git a/doc/pair_charmm.txt b/doc/pair_charmm.txt index 312ac09deb..78aa1ca8e4 100644 --- a/doc/pair_charmm.txt +++ b/doc/pair_charmm.txt @@ -108,8 +108,8 @@ the pair_style command. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info]: For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14, and sigma_14 coefficients for all of the lj/charmm pair styles can be @@ -139,6 +139,13 @@ All of the lj/charmm pair styles write their 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. +The lj/charmm/coul/long pair style supports the use of the {inner}, +{middle}, and {outer} keywords of the "run_style respa"_run_style.html +command, meaning the pairwise forces can be partitioned by distance at +different levels of the rRESPA hierarchy. The other styles only +support the {pair} keyword of run_style respa. See the +"run_style"_run_style.html command for details. + :line [Restrictions:] diff --git a/doc/pair_class2.html b/doc/pair_class2.html index abc822c37d..1e5ce2793a 100644 --- a/doc/pair_class2.html +++ b/doc/pair_class2.html @@ -96,8 +96,8 @@ mix setting is thus ignored for class2 potentials for epsilon and sigma. However it is still followed for mixing the cutoff distance.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for all of the lj/class2 pair styles can be mixed. @@ -128,6 +128,11 @@ custom commands. restart files, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file.

    +

    All of the lj/class2 pair styles can only be used via the pair +keyword of the run_style respa command. They do not +support the inner, middle, outer keywords of the run_style +command. +

    Restrictions:

    All of these pair styles are part of the "class2" package. They are diff --git a/doc/pair_class2.txt b/doc/pair_class2.txt index ed29ceaff3..fe76c6df64 100644 --- a/doc/pair_class2.txt +++ b/doc/pair_class2.txt @@ -90,8 +90,8 @@ mix"_pair_modify.html setting is thus ignored for class2 potentials for epsilon and sigma. However it is still followed for mixing the cutoff distance. -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info]: For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for all of the lj/class2 pair styles can be mixed. @@ -122,6 +122,11 @@ All of the lj/class2 pair styles write their 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. +All of the lj/class2 pair styles can only be used via the {pair} +keyword of the "run_style respa"_run_style.html command. They do not +support the {inner}, {middle}, {outer} keywords of the "run_style +command"_run_style.html. + [Restrictions:] All of these pair styles are part of the "class2" package. They are diff --git a/doc/pair_colloid.html b/doc/pair_colloid.html index e2a4fcf72f..6720088a2c 100644 --- a/doc/pair_colloid.html +++ b/doc/pair_colloid.html @@ -112,8 +112,8 @@ colloid-solvent cutoff in this case.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, the A, sigma, d1, and d2 coefficients and cutoff distance for this pair style can be mixed. A @@ -140,6 +140,11 @@ commands. 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 of the run_style +command. +

    Restrictions: diff --git a/doc/pair_colloid.txt b/doc/pair_colloid.txt index 72832c6646..d7c0415038 100644 --- a/doc/pair_colloid.txt +++ b/doc/pair_colloid.txt @@ -109,8 +109,8 @@ colloid-solvent cutoff in this case. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, the A, sigma, d1, and d2 coefficients and cutoff distance for this pair style can be mixed. A @@ -137,6 +137,11 @@ 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_coul.html b/doc/pair_coul.html index 8c879df247..ab45e8f121 100644 --- a/doc/pair_coul.html +++ b/doc/pair_coul.html @@ -73,8 +73,8 @@ Coulombic cutoff specified in the pair_style command.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, the cutoff distance for the coul/cut style can be mixed. The default mix value is geometric. @@ -100,6 +100,11 @@ commands. 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 of the run_style +command. +

    Restrictions: diff --git a/doc/pair_coul.txt b/doc/pair_coul.txt index 15a5b4e04b..7a14d1af12 100644 --- a/doc/pair_coul.txt +++ b/doc/pair_coul.txt @@ -69,8 +69,8 @@ Coulombic cutoff specified in the pair_style command. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, the cutoff distance for the {coul/cut} style can be mixed. The default mix value is {geometric}. @@ -96,6 +96,11 @@ These pair styles write their 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_dipole.html b/doc/pair_dipole.html index f928ef9166..b2227b13fc 100644 --- a/doc/pair_dipole.html +++ b/doc/pair_dipole.html @@ -78,8 +78,8 @@ type pair.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distances for this pair style can be mixed. The default @@ -111,6 +111,11 @@ commands. 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 of the run_style +command. +

    Restrictions:

    This style is part of the "dipole" package. It is only enabled if diff --git a/doc/pair_dipole.txt b/doc/pair_dipole.txt index cea8a63e82..6cb0d807ce 100755 --- a/doc/pair_dipole.txt +++ b/doc/pair_dipole.txt @@ -75,8 +75,8 @@ type pair. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distances for this pair style can be mixed. The default @@ -108,6 +108,11 @@ 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 of the "run_style +command"_run_style.html. + [Restrictions:] This style is part of the "dipole" package. It is only enabled if diff --git a/doc/pair_dpd.html b/doc/pair_dpd.html index 3ea6b95c93..dada6d8c0c 100644 --- a/doc/pair_dpd.html +++ b/doc/pair_dpd.html @@ -58,8 +58,8 @@ command so it does not need to be specified.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    Thsi pair style does not support mixing. Thus, coefficients for all I,J pairs must be specified explicitly. @@ -91,6 +91,11 @@ intially. This means the random forces will be random, but will not be the same as they would have been if the original simulation had continued past the restart time.

    +

    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 of the run_style +command. +

    Restrictions: diff --git a/doc/pair_dpd.txt b/doc/pair_dpd.txt index 95dc12146a..0a51ef680c 100644 --- a/doc/pair_dpd.txt +++ b/doc/pair_dpd.txt @@ -55,8 +55,8 @@ command so it does not need to be specified. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: Thsi pair style does not support mixing. Thus, coefficients for all I,J pairs must be specified explicitly. @@ -88,6 +88,11 @@ intially. This means the random forces will be random, but will not be the same as they would have been if the original simulation had continued past the restart time. +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 of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_eam.html b/doc/pair_eam.html index 4b753108d2..f57dd1f1d2 100644 --- a/doc/pair_eam.html +++ b/doc/pair_eam.html @@ -322,8 +322,8 @@ are listed.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as @@ -344,6 +344,11 @@ files, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file.

    +

    The eam pair styles can only be used via the pair keyword of the +run_style respa command. They do not support the +inner, middle, outer keywords of the run_style +command. +

    Restrictions: diff --git a/doc/pair_eam.txt b/doc/pair_eam.txt index 072213fb51..6c558ea247 100644 --- a/doc/pair_eam.txt +++ b/doc/pair_eam.txt @@ -314,8 +314,8 @@ are listed. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as @@ -336,6 +336,11 @@ files"_restart.html, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file. +The eam pair styles can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. They do not support the +{inner}, {middle}, {outer} keywords of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_gayberne.html b/doc/pair_gayberne.html index 912913129c..135a897b35 100644 --- a/doc/pair_gayberne.html +++ b/doc/pair_gayberne.html @@ -117,8 +117,8 @@ to specify its interaction with other spherical particles.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for this pair style can be mixed. The default mix @@ -146,6 +146,11 @@ commands. 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 of the run_style +command. +

    Restrictions: diff --git a/doc/pair_gayberne.txt b/doc/pair_gayberne.txt index 7c54b974f4..9fbaf6c64a 100755 --- a/doc/pair_gayberne.txt +++ b/doc/pair_gayberne.txt @@ -114,8 +114,8 @@ to specify its interaction with other spherical particles. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for this pair style can be mixed. The default mix @@ -143,6 +143,11 @@ 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_gran.html b/doc/pair_gran.html index 3610997cb0..a1e56a12d1 100644 --- a/doc/pair_gran.html +++ b/doc/pair_gran.html @@ -74,21 +74,26 @@ global settings are made via the pair_style command.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    The pair_modify mix, shift, table, and tail options are not relevant for granular pair styles.

    -

    This pair style does not calculate per-atom energy and stress, as used +

    These pair styles do not calculate per-atom energy and stress, as used by the compute epair/atom, compute stress/atom, and dump custom commands.

    -

    This pair style writes its information to binary restart -files, so a pair_style commands does not need to be +

    These pair styles write their information to binary restart +files, so a pair_style command does not need to be specified in an input script that reads a restart file.

    +

    These pair styles can only be used via the pair keyword of the +run_style respa command. They do not support the +inner, middle, outer keywords of the run_style +command. +

    Restrictions: none diff --git a/doc/pair_gran.txt b/doc/pair_gran.txt index 43fee9582b..3ed6cd182a 100644 --- a/doc/pair_gran.txt +++ b/doc/pair_gran.txt @@ -65,21 +65,26 @@ See the citation below for more discussion of granular potentials. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: The "pair_modify"_pair_modify.html mix, shift, table, and tail options are not relevant for granular pair styles. -This pair style does not calculate per-atom energy and stress, as used +These pair styles do not calculate per-atom energy and stress, as used by the "compute epair/atom"_compute_epair_atom.html, "compute stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html commands. -This pair style writes its information to "binary restart -files"_restart.html, so a pair_style commands does not need to be +These pair styles write their information to "binary restart +files"_restart.html, so a pair_style command does not need to be specified in an input script that reads a restart file. +These pair styles can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. They do not support the +{inner}, {middle}, {outer} keywords of the "run_style +command"_run_style.html. + :line [Restrictions:] none diff --git a/doc/pair_hybrid.html b/doc/pair_hybrid.html index c1d533b9f7..b4a2054d20 100644 --- a/doc/pair_hybrid.html +++ b/doc/pair_hybrid.html @@ -124,8 +124,8 @@ potentials.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    Any pair potential settings made via the pair_modify command are passed along to all @@ -158,6 +158,11 @@ specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file. Thus, pair_coeff commands need to be specified in the restart input script.

    +

    These pair style can only be used via the pair keyword of the +run_style respa command. They do not support the +inner, middle, outer keywords of the run_style +command, even if their sub-styles do. +

    Restrictions:

    When using a long-range Coulomic solver (via the diff --git a/doc/pair_hybrid.txt b/doc/pair_hybrid.txt index c4851e7ddc..2f9492d75a 100644 --- a/doc/pair_hybrid.txt +++ b/doc/pair_hybrid.txt @@ -120,8 +120,8 @@ potentials. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: Any pair potential settings made via the "pair_modify"_pair_modify.html command are passed along to all @@ -154,6 +154,11 @@ specified in an input script that reads a restart file. However, the coefficient information is not stored in the restart file. Thus, pair_coeff commands need to be specified in the restart input script. +These pair style can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. They do not support the +{inner}, {middle}, {outer} keywords of the "run_style +command"_run_style.html, even if their sub-styles do. + [Restrictions:] When using a long-range Coulomic solver (via the diff --git a/doc/pair_lj.html b/doc/pair_lj.html index 358815578c..e3452aa3c3 100644 --- a/doc/pair_lj.html +++ b/doc/pair_lj.html @@ -80,7 +80,7 @@ pair_coeff 1 1 100.0 3.5 9.0

    Description:

    -

    The lj/cut styles compute the standard 6/12 Lennard-Jones potential, +

    The lj/cut styles compute the standard 12/6 Lennard-Jones potential, given by

    @@ -165,8 +165,8 @@ Coulombic cutoff specified in the pair_style command.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info:

    For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for all of the lj/cut pair styles can be mixed. @@ -196,6 +196,13 @@ custom commands. restart files, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file.

    +

    The lj/cut and lj/cut/coul/long pair styles support the use of the +inner, middle, and outer keywords of the run_style +respa command, meaning the pairwise forces can be +partitioned by distance at different levels of the rRESPA hierarchy. +The other styles only support the pair keyword of run_style respa. +See the run_style command for details. +

    Restrictions: diff --git a/doc/pair_lj.txt b/doc/pair_lj.txt index 96e66334ec..69652f31b2 100644 --- a/doc/pair_lj.txt +++ b/doc/pair_lj.txt @@ -72,7 +72,7 @@ pair_coeff 1 1 100.0 3.5 9.0 :pre [Description:] -The {lj/cut} styles compute the standard 6/12 Lennard-Jones potential, +The {lj/cut} styles compute the standard 12/6 Lennard-Jones potential, given by :c,image(Eqs/pair_lj.jpg) @@ -157,8 +157,8 @@ Coulombic cutoff specified in the pair_style command. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, and rRESPA info]: For atom type pairs I,J and I != J, the epsilon and sigma coefficients and cutoff distance for all of the lj/cut pair styles can be mixed. @@ -188,6 +188,13 @@ All of the lj/cut pair styles write their 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. +The lj/cut and lj/cut/coul/long pair styles support the use of the +{inner}, {middle}, and {outer} keywords of the "run_style +respa"_run_style.html command, meaning the pairwise forces can be +partitioned by distance at different levels of the rRESPA hierarchy. +The other styles only support the {pair} keyword of run_style respa. +See the "run_style"_run_style.html command for details. + :line [Restrictions:] diff --git a/doc/pair_lj_expand.html b/doc/pair_lj_expand.html index 09082f4ff7..3990d47063 100644 --- a/doc/pair_lj_expand.html +++ b/doc/pair_lj_expand.html @@ -51,8 +51,8 @@ optional. If not specified, the global LJ cutoff is used.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon, sigma, and shift coefficients and cutoff distance for this pair style can be mixed. @@ -80,6 +80,11 @@ commands. 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 of the run_style +command. +

    Restrictions: none diff --git a/doc/pair_lj_expand.txt b/doc/pair_lj_expand.txt index 221f8e0bae..92c0a3d360 100644 --- a/doc/pair_lj_expand.txt +++ b/doc/pair_lj_expand.txt @@ -48,8 +48,8 @@ optional. If not specified, the global LJ cutoff is used. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, the epsilon, sigma, and shift coefficients and cutoff distance for this pair style can be mixed. @@ -77,6 +77,11 @@ 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] none diff --git a/doc/pair_lj_smooth.html b/doc/pair_lj_smooth.html index 544cc11bd7..ef8b19b9c2 100644 --- a/doc/pair_lj_smooth.html +++ b/doc/pair_lj_smooth.html @@ -60,8 +60,8 @@ formula is used.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, the epsilon, sigma, Rin coefficients and the cutoff distance for this pair style can be mixed. @@ -90,6 +90,11 @@ commands. 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 of the run_style +command. +

    Restrictions: none diff --git a/doc/pair_lj_smooth.txt b/doc/pair_lj_smooth.txt index db6fa7cc14..104c0b5f5d 100644 --- a/doc/pair_lj_smooth.txt +++ b/doc/pair_lj_smooth.txt @@ -57,8 +57,8 @@ formula is used. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, the epsilon, sigma, Rin coefficients and the cutoff distance for this pair style can be mixed. @@ -87,8 +87,12 @@ 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. -:line +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 of the "run_style +command"_run_style.html. +:line [Restrictions:] none diff --git a/doc/pair_meam.html b/doc/pair_meam.html index 103f200093..6b93b95b5d 100644 --- a/doc/pair_meam.html +++ b/doc/pair_meam.html @@ -187,8 +187,8 @@ alloy interaction between elements 1 and 2 to 4.37.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS with @@ -208,6 +208,11 @@ files, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 of the run_style +command. +

    Restrictions: diff --git a/doc/pair_meam.txt b/doc/pair_meam.txt index af15b3e860..216ba6cdc8 100644 --- a/doc/pair_meam.txt +++ b/doc/pair_meam.txt @@ -184,8 +184,8 @@ alloy interaction between elements 1 and 2 to 4.37. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS with @@ -205,6 +205,11 @@ files"_restart.html, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_morse.html b/doc/pair_morse.html index 0bc9956c01..56e9bfc5fd 100644 --- a/doc/pair_morse.html +++ b/doc/pair_morse.html @@ -55,8 +55,8 @@ of the run time).

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    None of the Morse pair styles support mixing. Thus, coefficients for all I,J pairs must be specified explicitly. @@ -81,6 +81,11 @@ custom commands. 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 of the run_style +command. +

    Restrictions: diff --git a/doc/pair_morse.txt b/doc/pair_morse.txt index 4849968d88..30b4de99f5 100644 --- a/doc/pair_morse.txt +++ b/doc/pair_morse.txt @@ -51,8 +51,8 @@ of the run time). :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: None of the Morse pair styles support mixing. Thus, coefficients for all I,J pairs must be specified explicitly. @@ -77,6 +77,11 @@ All of the Morse pair styles write their 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_soft.html b/doc/pair_soft.html index caeaaea2f2..dbdbbf013c 100644 --- a/doc/pair_soft.html +++ b/doc/pair_soft.html @@ -57,8 +57,8 @@ cutoff is used.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, the Astart, Astop coefficients and cutoff distance for this pair style can be mixed. Astart and Atop are @@ -81,6 +81,11 @@ commands. 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 of the run_style +command. +

    Restrictions: none diff --git a/doc/pair_soft.txt b/doc/pair_soft.txt index 36a04a2c00..12306de778 100644 --- a/doc/pair_soft.txt +++ b/doc/pair_soft.txt @@ -54,8 +54,8 @@ cutoff is used. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, the Astart, Astop coefficients and cutoff distance for this pair style can be mixed. Astart and Atop are @@ -78,6 +78,11 @@ 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] none diff --git a/doc/pair_sw.html b/doc/pair_sw.html index c1a82440e1..c7b95255ef 100644 --- a/doc/pair_sw.html +++ b/doc/pair_sw.html @@ -111,8 +111,8 @@ be set to 0.0 if desired.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as @@ -131,6 +131,11 @@ files, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 of the run_style +command. +

    Restrictions: diff --git a/doc/pair_sw.txt b/doc/pair_sw.txt index 58afab3b0f..9b9131f7e2 100644 --- a/doc/pair_sw.txt +++ b/doc/pair_sw.txt @@ -108,8 +108,8 @@ be set to 0.0 if desired. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as @@ -128,6 +128,11 @@ files"_restart.html, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_table.html b/doc/pair_table.html index db24c18de0..f69f4796f9 100644 --- a/doc/pair_table.html +++ b/doc/pair_table.html @@ -142,8 +142,8 @@ one that matches the specified keyword.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    This pair style does not support mixing. Thus, coefficients for all I,J pairs must be specified explicitly. @@ -163,6 +163,11 @@ However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, pair_coeff commands do need to be specified in the restart input script.

    +

    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 of the run_style +command. +

    Restrictions: none diff --git a/doc/pair_table.txt b/doc/pair_table.txt index 96c7c15cd2..3466f17a3f 100644 --- a/doc/pair_table.txt +++ b/doc/pair_table.txt @@ -139,8 +139,8 @@ one that matches the specified keyword. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: This pair style does not support mixing. Thus, coefficients for all I,J pairs must be specified explicitly. @@ -160,6 +160,11 @@ However, the coefficient information is not stored in the restart file, since it is tabulated in the potential files. Thus, pair_coeff commands do need to be specified in the restart input script. +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 of the "run_style +command"_run_style.html. + :line [Restrictions:] none diff --git a/doc/pair_tersoff.html b/doc/pair_tersoff.html index 4a8bf839b3..7d551cbadb 100644 --- a/doc/pair_tersoff.html +++ b/doc/pair_tersoff.html @@ -115,8 +115,8 @@ are not used for anything and can be set to 0.0 if desired.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as @@ -135,6 +135,11 @@ files, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 of the run_style +command. +

    Restrictions: diff --git a/doc/pair_tersoff.txt b/doc/pair_tersoff.txt index 6542bf30ed..eea8c41d83 100644 --- a/doc/pair_tersoff.txt +++ b/doc/pair_tersoff.txt @@ -112,8 +112,8 @@ are not used for anything and can be set to 0.0 if desired. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, where types I and J correspond to two different element types, mixing is performed by LAMMPS as @@ -132,6 +132,11 @@ files"_restart.html, since it is stored in potential files. Thus, you need to re-specify the pair_style and pair_coeff commands 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] diff --git a/doc/pair_yukawa.html b/doc/pair_yukawa.html index 9f00f84951..0ab4172918 100644 --- a/doc/pair_yukawa.html +++ b/doc/pair_yukawa.html @@ -46,8 +46,8 @@ cutoff is used.

    -

    Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info: +

    Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info:

    For atom type pairs I,J and I != J, the A coefficient and cutoff distance for this pair style can be mixed. A is an energy value mixed @@ -73,6 +73,11 @@ commands. 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 of the run_style +command. +

    Restrictions: none diff --git a/doc/pair_yukawa.txt b/doc/pair_yukawa.txt index 7c72ccbb5d..b7eaecfeaf 100644 --- a/doc/pair_yukawa.txt +++ b/doc/pair_yukawa.txt @@ -43,8 +43,8 @@ cutoff is used. :line -[Mixing, shift, table, tail correction, per-atom energy/stress, and -restart info]: +[Mixing, shift, table, tail correction, per-atom energy/stress, +restart, rRESPA info]: For atom type pairs I,J and I != J, the A coefficient and cutoff distance for this pair style can be mixed. A is an energy value mixed @@ -70,6 +70,11 @@ 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 of the "run_style +command"_run_style.html. + :line [Restrictions:] none diff --git a/doc/run_style.html b/doc/run_style.html index 3083af509c..a438522e84 100644 --- a/doc/run_style.html +++ b/doc/run_style.html @@ -91,13 +91,19 @@ outermost level, and kspace forces are computed where pair forces are. The inner, middle, outer forces have no defaults.

    The inner and middle keywords take additional arguments for -cutoffs that are used by the force computations. If the 2 cutoffs for -inner are 5.0 and 6.0, this means that all pairs up to 6.0 apart are -computed by the inner force. Those between 5.0 and 6.0 have their -force go ramped to 0.0 so the overlap with the next regime (middle or -outer) is smooth. The next regime (middle or outer) will compute -forces for all pairs from 5.0 outward, with those from 5.0 to 6.0 -having their value ramped in an inverse manner. +cutoffs that are used by the pairwise force computations. If the 2 +cutoffs for inner are 5.0 and 6.0, this means that all pairs up to +6.0 apart are computed by the inner force. Those between 5.0 and 6.0 +have their force go ramped to 0.0 so the overlap with the next regime +(middle or outer) is smooth. The next regime (middle or outer) will +compute forces for all pairs from 5.0 outward, with those from 5.0 to +6.0 having their value ramped in an inverse manner. +

    +

    Only some pair potentials support the use of the inner and middle +and outer keywords. If not, only the pair keyword can be used +with that pair style, meaning all pairwise forces are computed at the +same rRESPA level. See the doc pages for individual pair styles for +details.

    When using rRESPA (or for any MD simulation) care must be taken to choose a timestep size(s) that insures the Hamiltonian for the chosen diff --git a/doc/run_style.txt b/doc/run_style.txt index 19d20f6cdc..e3a2433b40 100644 --- a/doc/run_style.txt +++ b/doc/run_style.txt @@ -86,13 +86,19 @@ outermost level, and kspace forces are computed where pair forces are. The inner, middle, outer forces have no defaults. The {inner} and {middle} keywords take additional arguments for -cutoffs that are used by the force computations. If the 2 cutoffs for -{inner} are 5.0 and 6.0, this means that all pairs up to 6.0 apart are -computed by the inner force. Those between 5.0 and 6.0 have their -force go ramped to 0.0 so the overlap with the next regime (middle or -outer) is smooth. The next regime (middle or outer) will compute -forces for all pairs from 5.0 outward, with those from 5.0 to 6.0 -having their value ramped in an inverse manner. +cutoffs that are used by the pairwise force computations. If the 2 +cutoffs for {inner} are 5.0 and 6.0, this means that all pairs up to +6.0 apart are computed by the inner force. Those between 5.0 and 6.0 +have their force go ramped to 0.0 so the overlap with the next regime +(middle or outer) is smooth. The next regime (middle or outer) will +compute forces for all pairs from 5.0 outward, with those from 5.0 to +6.0 having their value ramped in an inverse manner. + +Only some pair potentials support the use of the {inner} and {middle} +and {outer} keywords. If not, only the {pair} keyword can be used +with that pair style, meaning all pairwise forces are computed at the +same rRESPA level. See the doc pages for individual pair styles for +details. When using rRESPA (or for any MD simulation) care must be taken to choose a timestep size(s) that insures the Hamiltonian for the chosen